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CHEMBRIDGE-ZINC00270777

 MMsINC code: MMs00599230
Type: Neutral
Formula: C9H9N3
SMILES:   n1n(-c2ccccc2)c(N)cc1
InChI:   InChI=1/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -1.57093  SlogP: 1.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355148  Sterimol/B1: 2.52149  Sterimol/B2: 2.53816  Sterimol/B3: 3.70941
  Sterimol/B4: 3.81263  Sterimol/L: 11.2875 
 
 Surface and Volume Properties
  Accessible surface: 350.648  Positive charged surface: 204.397  Negative charged surface: 146.251  Volume: 160.125
  Hydrophobic surface: 288.083  Hydrophilic surface: 62.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.