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PUBCHEM-ZINC01734840

 MMsINC code: MMs02819555
Type: Neutral
Formula: C11H12N2O
SMILES:   OCc1ccccc1Cn1ccnc1
InChI:   InChI=1/C11H12N2O/c14-8-11-4-2-1-3-10(11)7-13-6-5-12-9-13/h1-6,9,14H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.42203  SlogP: 1.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166989  Sterimol/B1: 2.51532  Sterimol/B2: 3.03935  Sterimol/B3: 3.63491
  Sterimol/B4: 7.17773  Sterimol/L: 10.9626 
 
 Surface and Volume Properties
  Accessible surface: 380.09  Positive charged surface: 263.031  Negative charged surface: 117.059  Volume: 190.625
  Hydrophobic surface: 280.568  Hydrophilic surface: 99.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.