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ASINEX-ZINC00297005

 MMsINC code: MMs00112438
Type: Tautomer
Formula: C10H10N2
SMILES:   n12CCCc1nc1c2cccc1
InChI:   InChI=1/C10H10N2/c1-2-5-9-8(4-1)11-10-6-3-7-12(9)10/h1-2,4-5H,3,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -1.91605  SlogP: 2.24887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365113  Sterimol/B1: 2.67336  Sterimol/B2: 2.79803  Sterimol/B3: 3.52149
  Sterimol/B4: 4.17426  Sterimol/L: 11.362 
 
 Surface and Volume Properties
  Accessible surface: 356.512  Positive charged surface: 240.997  Negative charged surface: 115.515  Volume: 160
  Hydrophobic surface: 327.117  Hydrophilic surface: 29.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00112437
ASINEX-ZINC00297005