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MAYBRIDGE-ZINC04271675

 MMsINC code: MMs02162629
Type: Neutral
Formula: C11H10N2O
SMILES:   OCc1cc(ccc1)-c1cncnc1
InChI:   InChI=1/C11H10N2O/c14-7-9-2-1-3-10(4-9)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)=53.7 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: 0.0200971  Sterimol/B1: 2.30332  Sterimol/B2: 2.54035  Sterimol/B3: 2.8247
  Sterimol/B4: 5.857  Sterimol/L: 12.3736 
 
 Surface and Volume Properties
  Accessible surface: 383.703  Positive charged surface: 254.853  Negative charged surface: 117.779  Volume: 183.5
  Hydrophobic surface: 255.583  Hydrophilic surface: 128.12
 
 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.