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KEYORGANICS-ZINC01390831

 MMsINC code: MMs02099556
Type: Neutral
Formula: C12H12Cl3N5O
SMILES:   Clc1c(n(nc1Cl)C)N(NC(=O)Nc1ccc(Cl)cc1)C
InChI:   InChI=1/C12H12Cl3N5O/c1-19-11(9(14)10(15)17-19)20(2)18-12(21)16-8-5-3-7(13)4-6-8/h3-6H,1-2H3,(H2,16,18,21)

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Potential Energy
Epot(MMFF94)=73.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.621 g/mol  logS: -4.18036  SlogP: 3.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142833  Sterimol/B1: 3.02796  Sterimol/B2: 3.11496  Sterimol/B3: 4.70307
  Sterimol/B4: 7.04217  Sterimol/L: 15.5428 
 
 Surface and Volume Properties
  Accessible surface: 533.877  Positive charged surface: 253.627  Negative charged surface: 280.249  Volume: 286.875
  Hydrophobic surface: 451.517  Hydrophilic surface: 82.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.