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PUBCHEM-ZINC00398252

 MMsINC code: MMs02674623
Type: Neutral
Formula: C12H8Cl2N2O2
SMILES:   Clc1c(NC(Oc2ncccc2)=O)cccc1Cl
InChI:   InChI=1/C12H8Cl2N2O2/c13-8-4-3-5-9(11(8)14)16-12(17)18-10-6-1-2-7-15-10/h1-7H,(H,16,17)

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Potential Energy
Epot(MMFF94)=71.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.114 g/mol  logS: -3.91782  SlogP: 3.9993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165738  Sterimol/B1: 2.69088  Sterimol/B2: 3.07809  Sterimol/B3: 4.37916
  Sterimol/B4: 4.58319  Sterimol/L: 15.2528 
 
 Surface and Volume Properties
  Accessible surface: 471.717  Positive charged surface: 226.491  Negative charged surface: 245.226  Volume: 233.5
  Hydrophobic surface: 408.654  Hydrophilic surface: 63.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.