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PUBCHEM-ZINC04019612

 MMsINC code: MMs03087542
Type: Neutral
Formula: C13H13ClN2O
SMILES:   Clc1ccccc1CC=1C(=O)NC(=NC=1C)C
InChI:   InChI=1/C13H13ClN2O/c1-8-11(13(17)16-9(2)15-8)7-10-5-3-4-6-12(10)14/h3-6H,7H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.713 g/mol  logS: -3.55337  SlogP: 2.70467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16668  Sterimol/B1: 2.22493  Sterimol/B2: 3.28406  Sterimol/B3: 4.01859
  Sterimol/B4: 7.04977  Sterimol/L: 12.7661 
 
 Surface and Volume Properties
  Accessible surface: 439.667  Positive charged surface: 247.414  Negative charged surface: 192.253  Volume: 230.25
  Hydrophobic surface: 369.388  Hydrophilic surface: 70.279
 
 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: no related molecules available.