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MAYBRIDGE-ZINC04271670

 MMsINC code: MMs02162627
Type: Neutral
Formula: C11H10N2O
SMILES:   OCc1ccc(cc1)-c1cncnc1
InChI:   InChI=1/C11H10N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-6,8,14H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.48514  SlogP: 1.9023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170114  Sterimol/B1: 2.12357  Sterimol/B2: 2.43248  Sterimol/B3: 3.02106
  Sterimol/B4: 4.83153  Sterimol/L: 13.7966 
 
 Surface and Volume Properties
  Accessible surface: 384.366  Positive charged surface: 256.417  Negative charged surface: 116.878  Volume: 183
  Hydrophobic surface: 254.894  Hydrophilic surface: 129.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.