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PUBCHEM-ZINC06001135

 MMsINC code: MMs03484037
Type: Ionized
Formula: C8H15N4O2+
SMILES:   O=C1NC(=O)N(CC[NH+](C)C)C(N)=C1
InChI:   InChI=1/C8H14N4O2/c1-11(2)3-4-12-6(9)5-7(13)10-8(12)14/h5H,3-4,9H2,1-2H3,(H,10,13,14)/p+1

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Potential Energy
Epot(MMFF94)=-15.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.234 g/mol  logS: -0.22668  SlogP: -2.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980258  Sterimol/B1: 2.46725  Sterimol/B2: 3.34834  Sterimol/B3: 3.99089
  Sterimol/B4: 5.0136  Sterimol/L: 12.6808 
 
 Surface and Volume Properties
  Accessible surface: 399.053  Positive charged surface: 306.918  Negative charged surface: 92.1353  Volume: 193.125
  Hydrophobic surface: 167.01  Hydrophilic surface: 232.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03484036
PUBCHEM-ZINC06001135