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PUBCHEM-ZINC06363629

 MMsINC code: MMs03687816
Type: Ionized
Formula: C7H18N4O+2
SMILES:   O=C(C([NH3+])CCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H16N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h6H,2-4,8H2,1H3,(H4,9,10,11)/p+2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-45.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.248 g/mol  logS: -0.29591  SlogP: -3.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713701  Sterimol/B1: 2.29359  Sterimol/B2: 2.67485  Sterimol/B3: 3.24563
  Sterimol/B4: 5.12406  Sterimol/L: 13.5676 
 
 Surface and Volume Properties
  Accessible surface: 412.5  Positive charged surface: 336.182  Negative charged surface: 76.3186  Volume: 184.625
  Hydrophobic surface: 169.306  Hydrophilic surface: 243.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03687815
PUBCHEM-ZINC06363629