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ASINEX-ZINC00049270

 MMsINC code: MMs00064646
Type: Neutral
Formula: C14H11ClN2O
SMILES:   Clc1ccc(cc1)C1=C(C#N)C(=O)NC(C)=C1C
InChI:   InChI=1/C14H11ClN2O/c1-8-9(2)17-14(18)12(7-16)13(8)10-3-5-11(15)6-4-10/h3-6H,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.708 g/mol  logS: -3.91219  SlogP: 3.04088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101897  Sterimol/B1: 2.00995  Sterimol/B2: 2.99779  Sterimol/B3: 3.59743
  Sterimol/B4: 7.56344  Sterimol/L: 13.6089 
 
 Surface and Volume Properties
  Accessible surface: 450.513  Positive charged surface: 210.24  Negative charged surface: 240.273  Volume: 237.75
  Hydrophobic surface: 319.969  Hydrophilic surface: 130.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.