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PUBCHEM-ZINC05332417

 MMsINC code: MMs03242351
Type: Neutral
Formula: C14H11N3
SMILES:   [nH]1ccc(c1-c1ncccc1)-c1ncccc1
InChI:   InChI=1/C14H11N3/c1-3-8-15-12(5-1)11-7-10-17-14(11)13-6-2-4-9-16-13/h1-10,17H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.263 g/mol  logS: -2.07098  SlogP: 3.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156677  Sterimol/B1: 2.30882  Sterimol/B2: 2.78153  Sterimol/B3: 3.71979
  Sterimol/B4: 6.9424  Sterimol/L: 12.5182 
 
 Surface and Volume Properties
  Accessible surface: 424.049  Positive charged surface: 251.969  Negative charged surface: 172.08  Volume: 221.375
  Hydrophobic surface: 351.606  Hydrophilic surface: 72.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.