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CHEMBRIDGE-ZINC04311645

 MMsINC code: MMs00767921
Type: Neutral
Formula: C19H16ClN3O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(O\N=C(/N)\c1ccc(OC)cc1)=O
InChI:   InChI=1/C19H16ClN3O4/c1-11-16(17(22-26-11)14-5-3-4-6-15(14)20)19(24)27-23-18(21)12-7-9-13(25-2)10-8-12/h3-10H,1-2H3,(H2,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.807 g/mol  logS: -6.06782  SlogP: 3.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118664  Sterimol/B1: 2.19321  Sterimol/B2: 3.03424  Sterimol/B3: 4.98808
  Sterimol/B4: 10.3374  Sterimol/L: 17.205 
 
 Surface and Volume Properties
  Accessible surface: 650.768  Positive charged surface: 343.734  Negative charged surface: 307.033  Volume: 341.375
  Hydrophobic surface: 531.227  Hydrophilic surface: 119.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.