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PUBCHEM-ZINC05133265

 MMsINC code: MMs03208180
Type: Ionized
Formula: C8H16N5O2+
SMILES:   O=C1NCC(=O)NC1CCCNC(=[NH2+])N
InChI:   InChI=1/C8H15N5O2/c9-8(10)11-3-1-2-5-7(15)12-4-6(14)13-5/h5H,1-4H2,(H,12,15)(H,13,14)(H4,9,10,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-23.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.249 g/mol  logS: -0.78421  SlogP: -3.9554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786925  Sterimol/B1: 2.4638  Sterimol/B2: 3.51279  Sterimol/B3: 3.9178
  Sterimol/B4: 5.18015  Sterimol/L: 13.1386 
 
 Surface and Volume Properties
  Accessible surface: 433.122  Positive charged surface: 331.697  Negative charged surface: 101.425  Volume: 201.625
  Hydrophobic surface: 129.089  Hydrophilic surface: 304.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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MMs03208179
PUBCHEM-ZINC05133265