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PUBCHEM-ZINC00401880

 MMsINC code: MMs02675952
Type: Neutral
Formula: C12H9Cl2N3O2
SMILES:   Clc1c(NC(=O)Nc2[nH+]cccc2[O-])cccc1Cl
InChI:   InChI=1/C12H9Cl2N3O2/c13-7-3-1-4-8(10(7)14)16-12(19)17-11-9(18)5-2-6-15-11/h1-6,18H,(H2,15,16,17,19)

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Potential Energy
Epot(MMFF94)=23.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.129 g/mol  logS: -3.64786  SlogP: 3.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127486  Sterimol/B1: 2.20307  Sterimol/B2: 2.5324  Sterimol/B3: 3.31813
  Sterimol/B4: 6.40977  Sterimol/L: 15.4138 
 
 Surface and Volume Properties
  Accessible surface: 479.053  Positive charged surface: 213.619  Negative charged surface: 265.433  Volume: 240.625
  Hydrophobic surface: 355.52  Hydrophilic surface: 123.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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.