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PUBCHEM-ZINC04521850

 MMsINC code: MMs03127962
Type: Ionized
Formula: C10H22N4O2+2
SMILES:   O=C\1NCC[NH2+]CCC[NH2+]CCN/C(/O)=C/1
InChI:   InChI=1/C10H20N4O2/c15-9-8-10(16)14-7-5-12-3-1-2-11-4-6-13-9/h8,11-13,15H,1-7H2,(H,14,16)/p+2/b9-8-

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Potential Energy
Epot(MMFF94)=9.81439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.312 g/mol  logS: 0.39838  SlogP: -3.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124651  Sterimol/B1: 2.54849  Sterimol/B2: 3.04699  Sterimol/B3: 3.15261
  Sterimol/B4: 6.15498  Sterimol/L: 11.8584 
 
 Surface and Volume Properties
  Accessible surface: 417.539  Positive charged surface: 382.394  Negative charged surface: 35.1448  Volume: 230.125
  Hydrophobic surface: 263.066  Hydrophilic surface: 154.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03127960
PUBCHEM-ZINC04521850