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COMGENEX-ZINC06776114

 MMsINC code: MMs01208327
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)NC(C)C)cc1
InChI:   InChI=1/C17H16ClN3O2/c1-10(2)19-17(22)20-13-6-3-11(4-7-13)16-21-14-9-12(18)5-8-15(14)23-16/h3-10H,1-2H3,(H2,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -6.13257  SlogP: 4.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117663  Sterimol/B1: 2.44296  Sterimol/B2: 2.72736  Sterimol/B3: 3.39278
  Sterimol/B4: 6.16969  Sterimol/L: 19.8763 
 
 Surface and Volume Properties
  Accessible surface: 592.759  Positive charged surface: 330.13  Negative charged surface: 262.628  Volume: 301.75
  Hydrophobic surface: 452.514  Hydrophilic surface: 140.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.