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PUBCHEM-ZINC00969901

 MMsINC code: MMs02746401
Type: Neutral
Formula: C19H11Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)C1C2=C(OC(N)=C1C#N)c1c(NC2=O)cccc1
InChI:   InChI=1/C19H11Cl2N3O2/c20-12-6-5-9(7-13(12)21)15-11(8-22)18(23)26-17-10-3-1-2-4-14(10)24-19(25)16(15)17/h1-7,15H,23H2,(H,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.222 g/mol  logS: -6.6584  SlogP: 4.16448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187148  Sterimol/B1: 4.76529  Sterimol/B2: 4.79713  Sterimol/B3: 4.97953
  Sterimol/B4: 5.43455  Sterimol/L: 14.4859 
 
 Surface and Volume Properties
  Accessible surface: 573.729  Positive charged surface: 253.807  Negative charged surface: 319.922  Volume: 319.375
  Hydrophobic surface: 400.897  Hydrophilic surface: 172.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.