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


PUBCHEM-ZINC06576243

 MMsINC code: MMs03805601
Type: Neutral
Formula: C12H7N5O
SMILES:   Oc1[nH]c2c(cccc2)c1\N=C(/C(=N)C#N)\C#N
InChI:   InChI=1/C12H7N5O/c13-5-8(15)10(6-14)16-11-7-3-1-2-4-9(7)17-12(11)18/h1-4,15,17-18H/b15-8+,16-10-

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)=118.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.222 g/mol  logS: -3.36658  SlogP: 2.01294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174531  Sterimol/B1: 2.50646  Sterimol/B2: 3.13563  Sterimol/B3: 4.19301
  Sterimol/B4: 6.34663  Sterimol/L: 12.4478 
 
 Surface and Volume Properties
  Accessible surface: 421.112  Positive charged surface: 210.331  Negative charged surface: 207.984  Volume: 208.5
  Hydrophobic surface: 169.496  Hydrophilic surface: 251.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.