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PUBCHEM-ZINC02014332

 MMsINC code: MMs02851042
Type: Neutral
Formula: C8H5Cl6N5
SMILES:   ClC(Cl)(Cl)c1nc(nc(n1)NCCC#N)C(Cl)(Cl)Cl
InChI:   InChI=1/C8H5Cl6N5/c9-7(10,11)4-17-5(8(12,13)14)19-6(18-4)16-3-1-2-15/h1,3H2,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=24.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.881 g/mol  logS: -5.53397  SlogP: 4.47358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562277  Sterimol/B1: 3.68549  Sterimol/B2: 3.6865  Sterimol/B3: 4.80637
  Sterimol/B4: 6.35458  Sterimol/L: 14.3506 
 
 Surface and Volume Properties
  Accessible surface: 539.279  Positive charged surface: 141.11  Negative charged surface: 398.169  Volume: 268.875
  Hydrophobic surface: 68.8054  Hydrophilic surface: 470.4736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.