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PUBCHEM-ZINC05115284

 MMsINC code: MMs03203335
Type: Neutral
Formula: C11H18N8
SMILES:   n1c(N)c2nc(CCCN(C)C)c(nc2nc1N)N
InChI:   InChI=1/C11H18N8/c1-19(2)5-3-4-6-8(12)16-10-7(15-6)9(13)17-11(14)18-10/h3-5H2,1-2H3,(H6,12,13,14,16,17,18)

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Potential Energy
Epot(MMFF94)=37.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.321 g/mol  logS: -1.49851  SlogP: -0.33943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628204  Sterimol/B1: 3.54181  Sterimol/B2: 3.65808  Sterimol/B3: 3.66251
  Sterimol/B4: 6.04214  Sterimol/L: 15.8545 
 
 Surface and Volume Properties
  Accessible surface: 506.471  Positive charged surface: 423.326  Negative charged surface: 83.1448  Volume: 247.75
  Hydrophobic surface: 221.138  Hydrophilic surface: 285.333
 
 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


MMs03203336
PUBCHEM-ZINC05115284