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NCID-ZINC01565709

 MMsINC code: MMs02227202
Type: Neutral
Formula: C11H9N3
SMILES:   n1ncccc1\C=N\c1ccccc1
InChI:   InChI=1/C11H9N3/c1-2-5-10(6-3-1)12-9-11-7-4-8-13-14-11/h1-9H/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.214 g/mol  logS: -2.19722  SlogP: 2.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215535  Sterimol/B1: 2.51789  Sterimol/B2: 2.67001  Sterimol/B3: 3.46209
  Sterimol/B4: 4.02038  Sterimol/L: 14.0198 
 
 Surface and Volume Properties
  Accessible surface: 403.134  Positive charged surface: 225.632  Negative charged surface: 177.503  Volume: 184.625
  Hydrophobic surface: 333.114  Hydrophilic surface: 70.02
 
 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.