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


NCID-ZINC05081882

 MMsINC code: MMs02437844
Type: Neutral
Formula: C17H18N6O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccc([N+](=O)[O-])cc3)c2nc1
InChI:   InChI=1/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13+,14-,17+/m0/s1

Download   format file 
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)=138.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.367 g/mol  logS: -3.59639  SlogP: 0.32  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531554  Sterimol/B1: 2.57763  Sterimol/B2: 4.84282  Sterimol/B3: 5.21796
  Sterimol/B4: 5.8685  Sterimol/L: 18.4642 
 
 Surface and Volume Properties
  Accessible surface: 639.276  Positive charged surface: 415.558  Negative charged surface: 223.718  Volume: 338.625
  Hydrophobic surface: 316.208  Hydrophilic surface: 323.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.