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IBS-ZINC04843979

 MMsINC code: MMs01900862
Type: Neutral
Formula: C12H10Cl3N5O3
SMILES:   ClC(Cl)(Cl)C(n1ncnc1)C\C(=N/O)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10Cl3N5O3/c13-12(14,15)11(19-7-16-6-17-19)5-10(18-21)8-1-3-9(4-2-8)20(22)23/h1-4,6-7,11,21H,5H2/b18-10-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=116.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.603 g/mol  logS: -4.87177  SlogP: 3.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826678  Sterimol/B1: 3.18457  Sterimol/B2: 3.85853  Sterimol/B3: 4.2601
  Sterimol/B4: 6.21721  Sterimol/L: 15.0171 
 
 Surface and Volume Properties
  Accessible surface: 533.05  Positive charged surface: 202.2  Negative charged surface: 330.851  Volume: 289.375
  Hydrophobic surface: 194.07  Hydrophilic surface: 338.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.