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CHEMBLOCK-ZINC04416083

 MMsINC code: MMs00551021
Type: Ionized
Formula: C18H12Cl2N3O3-
SMILES:   Clc1ccc(N\C=C/2\C(=NN(C\2=O)c2cc(Cl)ccc2)C)cc1C(=O)[O-]
InChI:   InChI=1/C18H13Cl2N3O3/c1-10-15(9-21-12-5-6-16(20)14(8-12)18(25)26)17(24)23(22-10)13-4-2-3-11(19)7-13/h2-9,21H,1H3,(H,25,26)/p-1/b15-9-

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Potential Energy
Epot(MMFF94)=83.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.218 g/mol  logS: -5.74661  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0052141  Sterimol/B1: 2.10951  Sterimol/B2: 2.78657  Sterimol/B3: 2.81166
  Sterimol/B4: 9.87861  Sterimol/L: 18.3408 
 
 Surface and Volume Properties
  Accessible surface: 621.255  Positive charged surface: 240.713  Negative charged surface: 380.542  Volume: 332.25
  Hydrophobic surface: 485.199  Hydrophilic surface: 136.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00551020
CHEMBLOCK-ZINC04416083