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CHEMBRIDGE-ZINC00431589

MMsINC code: MMs00612669

Type: Neutral
Formula: C17H11N3
SMILES:   n1c(cc(nc1C#N)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H11N3/c18-12-17-19-15(13-7-3-1-4-8-13)11-16(20-17)14-9-5-2-6-10-14/h1-11H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.296 g/mol  logS: -5.26085  SlogP: 3.68228  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.10389e-07  Sterimol/B1: 2.09713  Sterimol/B2: 2.10425  Sterimol/B3: 3.28644
  Sterimol/B4: 8.52804  Sterimol/L: 14.7218 
 
 Surface and Volume Properties
  Accessible surface: 502.984  Positive charged surface: 238.938  Negative charged surface: 252.975  Volume: 256.75
  Hydrophobic surface: 382.68  Hydrophilic surface: 120.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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

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Ions/Tautomers related molecules: no related molecules available.