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CHEMBRIDGE-ZINC00644201

 MMsINC code: MMs00637644
Type: Neutral
Formula: C20H16ClN3O3
SMILES:   Clc1cc(C(=O)Nc2ccncc2)c(NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H16ClN3O3/c1-27-16-5-2-13(3-6-16)19(25)24-18-7-4-14(21)12-17(18)20(26)23-15-8-10-22-11-9-15/h2-12H,1H3,(H,24,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=111.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.819 g/mol  logS: -4.85139  SlogP: 4.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245646  Sterimol/B1: 2.51329  Sterimol/B2: 3.52118  Sterimol/B3: 3.99105
  Sterimol/B4: 9.32374  Sterimol/L: 15.7274 
 
 Surface and Volume Properties
  Accessible surface: 628.331  Positive charged surface: 374.764  Negative charged surface: 253.567  Volume: 341.875
  Hydrophobic surface: 547.419  Hydrophilic surface: 80.912
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.