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PUBCHEM-ZINC05115315

 MMsINC code: MMs03203353
Type: Neutral
Formula: C10H16N8
SMILES:   n1c(N)c2nc(CCN(C)C)c(nc2nc1N)N
InChI:   InChI=1/C10H16N8/c1-18(2)4-3-5-7(11)15-9-6(14-5)8(12)16-10(13)17-9/h3-4H2,1-2H3,(H6,11,12,13,15,16,17)

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Potential Energy
Epot(MMFF94)=37.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.294 g/mol  logS: -1.29674  SlogP: -0.72953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603487  Sterimol/B1: 2.20391  Sterimol/B2: 4.28682  Sterimol/B3: 4.84598
  Sterimol/B4: 5.03314  Sterimol/L: 14.9911 
 
 Surface and Volume Properties
  Accessible surface: 474.888  Positive charged surface: 393.719  Negative charged surface: 81.1689  Volume: 229.875
  Hydrophobic surface: 190.258  Hydrophilic surface: 284.63
 
 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


MMs03203354
PUBCHEM-ZINC05115315