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PUBCHEM-ZINC06176212

 MMsINC code: MMs03582312
Type: Ionized
Formula: C9H21N8O+
SMILES:   O=C(Nc1nnn[n-]1)C([NH3+])CCCCNC([NH3+])C
InChI:   InChI=1/C9H20N8O/c1-6(10)12-5-3-2-4-7(11)8(18)13-9-14-16-17-15-9/h6-7,12H,2-5,10-11H2,1H3,(H2,13,14,15,16,17,18)/p+1/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=-32.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.322 g/mol  logS: -0.07781  SlogP: -3.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349461  Sterimol/B1: 2.96765  Sterimol/B2: 2.97721  Sterimol/B3: 3.56528
  Sterimol/B4: 6.15886  Sterimol/L: 17.1663 
 
 Surface and Volume Properties
  Accessible surface: 525.229  Positive charged surface: 351.764  Negative charged surface: 173.465  Volume: 249.125
  Hydrophobic surface: 193.99  Hydrophilic surface: 331.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03582311
PUBCHEM-ZINC06176212