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PUBCHEM-ZINC03875027

 MMsINC code: MMs03082742
Type: Neutral
Formula: C15H13ClN2O
SMILES:   Clc1cc\2c(NC(=O)/C/2=C/c2[nH]c(cc2C)C)cc1
InChI:   InChI=1/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.735 g/mol  logS: -3.79697  SlogP: 3.77764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10071  Sterimol/B1: 2.51879  Sterimol/B2: 3.0558  Sterimol/B3: 4.38343
  Sterimol/B4: 7.78876  Sterimol/L: 11.9734 
 
 Surface and Volume Properties
  Accessible surface: 473.783  Positive charged surface: 248.155  Negative charged surface: 225.627  Volume: 250.625
  Hydrophobic surface: 376.987  Hydrophilic surface: 96.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.