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NCID-ZINC01719406

 MMsINC code: MMs02344558
Type: Tautomer
Formula: C9H10N2
SMILES:   [nH]1c2c(cc1)c(ccc2)CN
InChI:   InChI=1/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9475 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: 0.0701756  Sterimol/B1: 2.56353  Sterimol/B2: 2.62609  Sterimol/B3: 2.8504
  Sterimol/B4: 6.65764  Sterimol/L: 9.60053 
 
 Surface and Volume Properties
  Accessible surface: 338.323  Positive charged surface: 216.112  Negative charged surface: 117.216  Volume: 151.125
  Hydrophobic surface: 215.742  Hydrophilic surface: 122.581
 
 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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Parent related molecule:


MMs02344557
NCID-ZINC01719406