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PUBCHEM-ZINC06843765

 MMsINC code: MMs03871682
Type: Ionized
Formula: C8H19N4O2+
SMILES:   O(C(=O)C(N)CCCNC(=[NH2+])N)CC
InChI:   InChI=1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/p+1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-49.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.266 g/mol  logS: -0.71697  SlogP: -2.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311232  Sterimol/B1: 2.09476  Sterimol/B2: 2.55253  Sterimol/B3: 3.02213
  Sterimol/B4: 6.90294  Sterimol/L: 14.8949 
 
 Surface and Volume Properties
  Accessible surface: 467.628  Positive charged surface: 380.627  Negative charged surface: 87.0011  Volume: 207.5
  Hydrophobic surface: 207.961  Hydrophilic surface: 259.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03871681
PUBCHEM-ZINC06843765