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PUBCHEM-ZINC01293022

 MMsINC code: MMs02795920
Type: Ionized
Formula: C15H8Cl2N3O2-
SMILES:   Clc1cc(Nc2ncnc3c2c(ccc3)C(=O)[O-])ccc1Cl
InChI:   InChI=1/C15H9Cl2N3O2/c16-10-5-4-8(6-11(10)17)20-14-13-9(15(21)22)2-1-3-12(13)18-7-19-14/h1-7H,(H,21,22)(H,18,19,20)/p-1

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Potential Energy
Epot(MMFF94)=35.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.154 g/mol  logS: -5.76443  SlogP: 3.0437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147878  Sterimol/B1: 2.73214  Sterimol/B2: 2.82933  Sterimol/B3: 5.03845
  Sterimol/B4: 5.56203  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 508.405  Positive charged surface: 210.226  Negative charged surface: 292.21  Volume: 272.625
  Hydrophobic surface: 376.658  Hydrophilic surface: 131.747
 
 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:


MMs02795919
PUBCHEM-ZINC01293022