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PUBCHEM-ZINC05113859

 MMsINC code: MMs03201967
Type: Ionized
Formula: C6H17N5O2+2
SMILES:   O=C(NO)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.235 g/mol  logS: -0.03915  SlogP: -4.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066042  Sterimol/B1: 2.7226  Sterimol/B2: 3.26632  Sterimol/B3: 3.4208
  Sterimol/B4: 3.94403  Sterimol/L: 14.0098 
 
 Surface and Volume Properties
  Accessible surface: 417.379  Positive charged surface: 328.06  Negative charged surface: 89.3194  Volume: 185
  Hydrophobic surface: 95.5234  Hydrophilic surface: 321.8556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs03201966
PUBCHEM-ZINC05113859