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PUBCHEM-ZINC05851353

 MMsINC code: MMs03416920
Type: Neutral
Formula: C8H13ClN6O
SMILES:   Clc1nc(nc(n1)NC(C)C)N(N=O)CC
InChI:   InChI=1/C8H13ClN6O/c1-4-15(14-16)8-12-6(9)11-7(13-8)10-5(2)3/h5H,4H2,1-3H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-30.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.686 g/mol  logS: -3.99761  SlogP: 1.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691877  Sterimol/B1: 2.60165  Sterimol/B2: 4.05106  Sterimol/B3: 4.74579
  Sterimol/B4: 5.25666  Sterimol/L: 13.7616 
 
 Surface and Volume Properties
  Accessible surface: 460.82  Positive charged surface: 259.094  Negative charged surface: 201.726  Volume: 216.625
  Hydrophobic surface: 331.477  Hydrophilic surface: 129.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.