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OTAVA-ZINC06143393

 MMsINC code: MMs02605742
Type: Neutral
Formula: C20H16Cl2N4O4
SMILES:   Clc1cc(Cl)ccc1C(Oc1ccc(cc1OC)\C=N\Nc1nc(cc(O)n1)C)=O
InChI:   InChI=1/C20H16Cl2N4O4/c1-11-7-18(27)25-20(24-11)26-23-10-12-3-6-16(17(8-12)29-2)30-19(28)14-5-4-13(21)9-15(14)22/h3-10H,1-2H3,(H2,24,25,26,27)/b23-10+

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Potential Energy
Epot(MMFF94)=102.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.278 g/mol  logS: -6.40723  SlogP: 4.47122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267286  Sterimol/B1: 3.94272  Sterimol/B2: 4.6159  Sterimol/B3: 5.37856
  Sterimol/B4: 5.61718  Sterimol/L: 23.0468 
 
 Surface and Volume Properties
  Accessible surface: 731.547  Positive charged surface: 406.492  Negative charged surface: 325.055  Volume: 379.75
  Hydrophobic surface: 561.662  Hydrophilic surface: 169.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.