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PUBCHEM-ZINC02021900

 MMsINC code: MMs02856954
Type: Neutral
Formula: C9H10N2
SMILES:   [nH]1c2c(cc(cc2)CN)cc1
InChI:   InChI=1/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.3397  SlogP: 1.893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461448  Sterimol/B1: 2.25222  Sterimol/B2: 2.88552  Sterimol/B3: 3.12956
  Sterimol/B4: 5.31662  Sterimol/L: 11.4096 
 
 Surface and Volume Properties
  Accessible surface: 344.577  Positive charged surface: 217.464  Negative charged surface: 121.301  Volume: 152.375
  Hydrophobic surface: 219.051  Hydrophilic surface: 125.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02856955
PUBCHEM-ZINC02021900