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ENAMINE-ZINC06605654

 MMsINC code: MMs01684807
Type: Neutral
Formula: C20H13Cl2N3O2
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C(\C(=O)N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H13Cl2N3O2/c21-14-5-3-4-12(18(14)22)17-9-8-11(27-17)10-13(19(23)26)20-24-15-6-1-2-7-16(15)25-20/h1-10H,(H2,23,26)(H,24,25)/b13-10+

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Potential Energy
Epot(MMFF94)=72.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.249 g/mol  logS: -7.78716  SlogP: 5.1556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301597  Sterimol/B1: 3.2228  Sterimol/B2: 3.62976  Sterimol/B3: 3.75935
  Sterimol/B4: 5.99892  Sterimol/L: 19.1782 
 
 Surface and Volume Properties
  Accessible surface: 630.343  Positive charged surface: 293.099  Negative charged surface: 337.245  Volume: 344.125
  Hydrophobic surface: 517.467  Hydrophilic surface: 112.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.