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PUBCHEM-ZINC01350636

 MMsINC code: MMs02798529
Type: Neutral
Formula: C12H8Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1Nc1ncccc1C(O)=O
InChI:   InChI=1/C12H8Cl2N2O2/c13-7-3-4-10(9(14)6-7)16-11-8(12(17)18)2-1-5-15-11/h1-6H,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=72.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.114 g/mol  logS: -3.4963  SlogP: 3.8302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0070774  Sterimol/B1: 2.41111  Sterimol/B2: 2.55132  Sterimol/B3: 2.81929
  Sterimol/B4: 7.12625  Sterimol/L: 13.5764 
 
 Surface and Volume Properties
  Accessible surface: 457.586  Positive charged surface: 210.38  Negative charged surface: 247.207  Volume: 229.5
  Hydrophobic surface: 359.054  Hydrophilic surface: 98.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02798530
PUBCHEM-ZINC01350636