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PUBCHEM-ZINC06016151

 MMsINC code: MMs03491910
Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1cc(N2NC(=C)\C(=C\c3cn[nH]c3-c3ccccc3)\C2=O)ccc1
InChI:   InChI=1/C20H15ClN4O/c1-13-18(20(26)25(24-13)17-9-5-8-16(21)11-17)10-15-12-22-23-19(15)14-6-3-2-4-7-14/h2-12,24H,1H2,(H,22,23)/b18-10+

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Potential Energy
Epot(MMFF94)=135.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -5.73771  SlogP: 4.1786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523594  Sterimol/B1: 2.51113  Sterimol/B2: 2.56622  Sterimol/B3: 4.52287
  Sterimol/B4: 7.88923  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 595.447  Positive charged surface: 288.903  Negative charged surface: 306.544  Volume: 330.875
  Hydrophobic surface: 462.37  Hydrophilic surface: 133.077
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.