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CHEMBLOCK-ZINC00085687

 MMsINC code: MMs00495288
Type: Neutral
Formula: C14H13NO
SMILES:   Oc1ccc(cc1)\C=N\c1ccc(cc1)C
InChI:   InChI=1/C14H13NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-10,16H,1H3/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.264 g/mol  logS: -3.42159  SlogP: 3.45122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218529  Sterimol/B1: 2.63768  Sterimol/B2: 2.71491  Sterimol/B3: 3.44514
  Sterimol/B4: 3.97875  Sterimol/L: 15.6854 
 
 Surface and Volume Properties
  Accessible surface: 463.059  Positive charged surface: 271.602  Negative charged surface: 191.457  Volume: 220.5
  Hydrophobic surface: 393.995  Hydrophilic surface: 69.064
 
 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


MMs00495289
CHEMBLOCK-ZINC00085687