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PUBCHEM-ZINC03871093

 MMsINC code: MMs03080188
Type: Neutral
Formula: C11H18ClN7O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N(C(C)(C)C)C)N
InChI:   InChI=1/C11H18ClN7O/c1-11(2,3)19(4)8-6(12)16-5(7(13)17-8)9(20)18-10(14)15/h1-4H3,(H2,13,17)(H4,14,15,18,20)

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Potential Energy
Epot(MMFF94)=124.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.766 g/mol  logS: -2.00092  SlogP: 0.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116821  Sterimol/B1: 3.48344  Sterimol/B2: 3.57882  Sterimol/B3: 4.50085
  Sterimol/B4: 5.67134  Sterimol/L: 14.3725 
 
 Surface and Volume Properties
  Accessible surface: 504.326  Positive charged surface: 331.241  Negative charged surface: 173.085  Volume: 263.875
  Hydrophobic surface: 212.932  Hydrophilic surface: 291.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03080189
PUBCHEM-ZINC03871093