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ASINEX-ZINC02577857

 MMsINC code: MMs00275312
Type: Neutral
Formula: C11H10N2O
SMILES:   O=Cc1n(cnc1)Cc1ccccc1
InChI:   InChI=1/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -1.81004  SlogP: 2.0103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149106  Sterimol/B1: 2.49889  Sterimol/B2: 3.93952  Sterimol/B3: 4.18433
  Sterimol/B4: 4.63802  Sterimol/L: 11.0226 
 
 Surface and Volume Properties
  Accessible surface: 378.413  Positive charged surface: 235.734  Negative charged surface: 142.679  Volume: 186.625
  Hydrophobic surface: 288.248  Hydrophilic surface: 90.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.