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IBS-ZINC04677970

 MMsINC code: MMs01888539
Type: Neutral
Formula: C23H17ClN4O
SMILES:   Clc1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H17ClN4O/c24-20-12-6-16(7-13-20)15-25-28-23(29)22-14-21(26-27-22)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-15H,(H,26,27)(H,28,29)/b25-15+

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Potential Energy
Epot(MMFF94)=114.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.869 g/mol  logS: -7.68296  SlogP: 5.161  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58587e-07  Sterimol/B1: 2.09879  Sterimol/B2: 2.10249  Sterimol/B3: 3.74125
  Sterimol/B4: 4.62379  Sterimol/L: 25.4402 
 
 Surface and Volume Properties
  Accessible surface: 696.472  Positive charged surface: 316.833  Negative charged surface: 368.567  Volume: 377
  Hydrophobic surface: 557.316  Hydrophilic surface: 139.156
 
 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.