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AURORAFEINCHEMIE-ZINC00163507

 MMsINC code: MMs00446064
Type: Neutral
Formula: C14H12ClN
SMILES:   Clc1ccc(\N=C(\C)/c2ccccc2)cc1
InChI:   InChI=1/C14H12ClN/c1-11(12-5-3-2-4-6-12)16-14-9-7-13(15)8-10-14/h2-10H,1H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.71 g/mol  logS: -4.35007  SlogP: 4.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345708  Sterimol/B1: 2.0864  Sterimol/B2: 2.16889  Sterimol/B3: 3.2711
  Sterimol/B4: 5.51168  Sterimol/L: 15.4046 
 
 Surface and Volume Properties
  Accessible surface: 449.143  Positive charged surface: 209.813  Negative charged surface: 239.331  Volume: 226.875
  Hydrophobic surface: 439.541  Hydrophilic surface: 9.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00446065
AURORAFEINCHEMIE-ZINC00163507