logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06018918

 MMsINC code: MMs02517741
Type: Neutral
Formula: C16H12N6O8
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=N/NC(=O)C(=O)N\N=C/C=C/c1oc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C16H12N6O8/c23-15(19-17-9-1-3-11-5-7-13(29-11)21(25)26)16(24)20-18-10-2-4-12-6-8-14(30-12)22(27)28/h1-10H,(H,19,23)(H,20,24)/b3-1+,4-2+,17-9-,18-10-

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=186.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.306 g/mol  logS: -6.66772  SlogP: 1.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197288  Sterimol/B1: 2.31152  Sterimol/B2: 2.50235  Sterimol/B3: 4.22421
  Sterimol/B4: 6.19342  Sterimol/L: 21.9028 
 
 Surface and Volume Properties
  Accessible surface: 714.59  Positive charged surface: 299.74  Negative charged surface: 414.851  Volume: 338.25
  Hydrophobic surface: 310.735  Hydrophilic surface: 403.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.