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PUBCHEM-ZINC02530431

 MMsINC code: MMs02894441
Type: Neutral
Formula: C25H20ClN5O2
SMILES:   Clc1ccccc1NC(=O)C(=O)N\N=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H20ClN5O2/c1-17-11-13-18(14-12-17)23-19(16-31(30-23)20-7-3-2-4-8-20)15-27-29-25(33)24(32)28-22-10-6-5-9-21(22)26/h2-16H,1H3,(H,28,32)(H,29,33)/b27-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.921 g/mol  logS: -7.52398  SlogP: 4.58992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135837  Sterimol/B1: 2.41885  Sterimol/B2: 2.84086  Sterimol/B3: 3.82967
  Sterimol/B4: 10.0271  Sterimol/L: 22.3112 
 
 Surface and Volume Properties
  Accessible surface: 751.317  Positive charged surface: 390.347  Negative charged surface: 360.97  Volume: 424.375
  Hydrophobic surface: 624.144  Hydrophilic surface: 127.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.