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MAYBRIDGE-ZINC00141499

 MMsINC code: MMs02139621
Type: Neutral
Formula: C11H10N2O
SMILES:   Oc1ccccc1C(n1ccnc1)=C
InChI:   InChI=1/C11H10N2O/c1-9(13-7-6-12-8-13)10-4-2-3-5-11(10)14/h2-8,14H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -1.85084  SlogP: 1.92499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179585  Sterimol/B1: 2.097  Sterimol/B2: 2.97275  Sterimol/B3: 4.92752
  Sterimol/B4: 5.12465  Sterimol/L: 11.718 
 
 Surface and Volume Properties
  Accessible surface: 385.885  Positive charged surface: 245.827  Negative charged surface: 140.058  Volume: 187.875
  Hydrophobic surface: 287.219  Hydrophilic surface: 98.666
 
 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.