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PUBCHEM-ZINC05115334

 MMsINC code: MMs03203367
Type: Neutral
Formula: C9H14N8
SMILES:   n1c(N)c2nc(CN(C)C)c(nc2nc1N)N
InChI:   InChI=1/C9H14N8/c1-17(2)3-4-6(10)14-8-5(13-4)7(11)15-9(12)16-8/h3H2,1-2H3,(H6,10,11,12,14,15,16)

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Potential Energy
Epot(MMFF94)=53.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.267 g/mol  logS: -1.23527  SlogP: -0.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567709  Sterimol/B1: 3.20343  Sterimol/B2: 3.31276  Sterimol/B3: 3.40675
  Sterimol/B4: 5.84407  Sterimol/L: 13.551 
 
 Surface and Volume Properties
  Accessible surface: 441.915  Positive charged surface: 367.154  Negative charged surface: 74.7612  Volume: 212.25
  Hydrophobic surface: 158.495  Hydrophilic surface: 283.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03203368
PUBCHEM-ZINC05115334