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IBS-ZINC01469021

 MMsINC code: MMs01769956
Type: Neutral
Formula: C19H16Cl2N4O
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(cc1)CC
InChI:   InChI=1/C19H16Cl2N4O/c1-2-12-3-5-13(6-4-12)11-22-25-19(26)18-10-17(23-24-18)14-7-8-15(20)16(21)9-14/h3-11H,2H2,1H3,(H,23,24)(H,25,26)/b22-11+

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Potential Energy
Epot(MMFF94)=84.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.27 g/mol  logS: -6.98001  SlogP: 4.70977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646577  Sterimol/B1: 2.06192  Sterimol/B2: 3.47514  Sterimol/B3: 4.41866
  Sterimol/B4: 5.06066  Sterimol/L: 23.2726 
 
 Surface and Volume Properties
  Accessible surface: 660.064  Positive charged surface: 316.383  Negative charged surface: 343.681  Volume: 345.875
  Hydrophobic surface: 494.671  Hydrophilic surface: 165.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.