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CHEMBLOCK-ZINC04524463

 MMsINC code: MMs00555025
Type: Ionized
Formula: C18H10Cl3N2O3-
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3ccc(Cl)cc3Cl)\C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C18H11Cl3N2O3/c1-9-13(6-10-2-3-11(19)7-16(10)21)17(24)23(22-9)12-4-5-15(20)14(8-12)18(25)26/h2-8H,1H3,(H,25,26)/p-1/b13-6-

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Potential Energy
Epot(MMFF94)=85.7174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.648 g/mol  logS: -6.89125  SlogP: 3.8164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583238  Sterimol/B1: 2.07078  Sterimol/B2: 3.72303  Sterimol/B3: 4.70267
  Sterimol/B4: 8.80921  Sterimol/L: 17.0743 
 
 Surface and Volume Properties
  Accessible surface: 617.508  Positive charged surface: 224.837  Negative charged surface: 392.671  Volume: 333.375
  Hydrophobic surface: 495.974  Hydrophilic surface: 121.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00555024
CHEMBLOCK-ZINC04524463