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IBS-ZINC01469073

 MMsINC code: MMs01769978
Type: Neutral
Formula: C20H18Cl2N4O
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H18Cl2N4O/c1-12(2)14-5-3-13(4-6-14)11-23-26-20(27)19-10-18(24-25-19)15-7-8-16(21)17(22)9-15/h3-12H,1-2H3,(H,24,25)(H,26,27)/b23-11+

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Potential Energy
Epot(MMFF94)=91.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.297 g/mol  logS: -7.49523  SlogP: 5.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110632  Sterimol/B1: 2.3741  Sterimol/B2: 4.42488  Sterimol/B3: 4.87513
  Sterimol/B4: 5.52736  Sterimol/L: 23.0277 
 
 Surface and Volume Properties
  Accessible surface: 686.415  Positive charged surface: 338.202  Negative charged surface: 348.214  Volume: 364.75
  Hydrophobic surface: 502.971  Hydrophilic surface: 183.444
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.