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PUBCHEM-ZINC06055020

MMsINC code: MMs03516261

Type: Neutral
Formula: C26H19ClN4O
SMILES:   Clc1ccc(cc1)-c1nn(cc1\C=C/1\C(NN(C\1=O)c1ccccc1)=C)-c1ccccc1
InChI:   InChI=1/C26H19ClN4O/c1-18-24(26(32)31(28-18)23-10-6-3-7-11-23)16-20-17-30(22-8-4-2-5-9-22)29-25(20)19-12-14-21(27)15-13-19/h2-17,28H,1H2/b24-16+

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Potential Energy
Epot(MMFF94)=165.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.918 g/mol  logS: -7.45558  SlogP: 5.6412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402712  Sterimol/B1: 2.12524  Sterimol/B2: 4.55472  Sterimol/B3: 5.48476
  Sterimol/B4: 10.5693  Sterimol/L: 18.5232 
 
 Surface and Volume Properties
  Accessible surface: 715.027  Positive charged surface: 334.051  Negative charged surface: 380.975  Volume: 412.25
  Hydrophobic surface: 621.676  Hydrophilic surface: 93.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0

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Ions/Tautomers related molecules: no related molecules available.