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CHEMBLOCK-ZINC04524697

 MMsINC code: MMs00555096
Type: Ionized
Formula: C18H11Cl2N2O3-
SMILES:   Clc1ccc(N2N=C(C)\C(=C\c3ccc(Cl)cc3)\C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C18H12Cl2N2O3/c1-10-14(8-11-2-4-12(19)5-3-11)17(23)22(21-10)13-6-7-16(20)15(9-13)18(24)25/h2-9H,1H3,(H,24,25)/p-1/b14-8-

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Potential Energy
Epot(MMFF94)=84.8776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.203 g/mol  logS: -6.15696  SlogP: 3.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468908  Sterimol/B1: 2.08021  Sterimol/B2: 3.39228  Sterimol/B3: 3.61958
  Sterimol/B4: 8.75421  Sterimol/L: 17.2356 
 
 Surface and Volume Properties
  Accessible surface: 592.173  Positive charged surface: 243.31  Negative charged surface: 348.863  Volume: 318.5
  Hydrophobic surface: 468.009  Hydrophilic surface: 124.164
 
 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:


MMs00555095
CHEMBLOCK-ZINC04524697