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NCID-ZINC00031202

 MMsINC code: MMs02213132
Type: Tautomer
Formula: C10H12N2
SMILES:   [nH]1c2cc(C)c(cc2nc1C)C
InChI:   InChI=1/C10H12N2/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -2.74471  SlogP: 2.48816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241741  Sterimol/B1: 2.0997  Sterimol/B2: 2.46779  Sterimol/B3: 2.51189
  Sterimol/B4: 5.44485  Sterimol/L: 11.5046 
 
 Surface and Volume Properties
  Accessible surface: 368.795  Positive charged surface: 233.77  Negative charged surface: 135.025  Volume: 169
  Hydrophobic surface: 321.697  Hydrophilic surface: 47.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02213131
NCID-ZINC00031202