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CHEMBLOCK-ZINC00054400

 MMsINC code: MMs00490711
Type: Neutral
Formula: C13H11NO
SMILES:   Oc1ccccc1\N=C\c1ccccc1
InChI:   InChI=1/C13H11NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-10,15H/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -2.94767  SlogP: 3.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434194  Sterimol/B1: 2.6402  Sterimol/B2: 3.00591  Sterimol/B3: 3.92286
  Sterimol/B4: 4.02387  Sterimol/L: 14.17 
 
 Surface and Volume Properties
  Accessible surface: 427.937  Positive charged surface: 246.291  Negative charged surface: 181.646  Volume: 202
  Hydrophobic surface: 367.032  Hydrophilic surface: 60.905
 
 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


MMs00490712
CHEMBLOCK-ZINC00054400