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PUBCHEM-ZINC04673145

 MMsINC code: MMs03151813
Type: Neutral
Formula: C23H17ClN4O2
SMILES:   Clc1ccccc1NC(=O)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H17ClN4O2/c24-19-13-7-8-14-20(19)26-23(30)18-15-25-28(17-11-5-2-6-12-17)21(18)27-22(29)16-9-3-1-4-10-16/h1-15H,(H,26,30)(H,27,29)

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Potential Energy
Epot(MMFF94)=155.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.868 g/mol  logS: -6.52432  SlogP: 5.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035527  Sterimol/B1: 2.48671  Sterimol/B2: 2.98033  Sterimol/B3: 3.22004
  Sterimol/B4: 10.0243  Sterimol/L: 17.1748 
 
 Surface and Volume Properties
  Accessible surface: 658.82  Positive charged surface: 330.866  Negative charged surface: 327.955  Volume: 377.125
  Hydrophobic surface: 598.17  Hydrophilic surface: 60.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.