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PUBCHEM-ZINC03872821

 MMsINC code: MMs03081508
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])C([NH3+])CCCCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-56.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.41526  SlogP: -4.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647896  Sterimol/B1: 2.93396  Sterimol/B2: 3.05498  Sterimol/B3: 3.38186
  Sterimol/B4: 4.08952  Sterimol/L: 14.2787 
 
 Surface and Volume Properties
  Accessible surface: 423.915  Positive charged surface: 330.877  Negative charged surface: 93.0382  Volume: 186.375
  Hydrophobic surface: 132.873  Hydrophilic surface: 291.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  Chiral centers: 1
 
 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:


MMs03081507
PUBCHEM-ZINC03872821