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NCID-ZINC01564524

 MMsINC code: MMs02226188
Type: Ionized
Formula: C10H20N4O2+2
SMILES:   O=C1NC(=O)NC=C1C[NH2+]CCC[NH+](C)C
InChI:   InChI=1/C10H18N4O2/c1-14(2)5-3-4-11-6-8-7-12-10(16)13-9(8)15/h7,11H,3-6H2,1-2H3,(H2,12,13,15,16)/p+2

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Potential Energy
Epot(MMFF94)=-16.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.296 g/mol  logS: -0.24046  SlogP: -3.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050673  Sterimol/B1: 2.53545  Sterimol/B2: 3.41153  Sterimol/B3: 3.84733
  Sterimol/B4: 4.09871  Sterimol/L: 16.241 
 
 Surface and Volume Properties
  Accessible surface: 479.987  Positive charged surface: 389.231  Negative charged surface: 90.7558  Volume: 228.25
  Hydrophobic surface: 245.211  Hydrophilic surface: 234.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs02226187
NCID-ZINC01564524