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PUBCHEM-ZINC05855761

 MMsINC code: MMs03419524
Type: Neutral
Formula: C5H13N3O
SMILES:   O=C(NCC(N)CN)C
InChI:   InChI=1/C5H13N3O/c1-4(9)8-3-5(7)2-6/h5H,2-3,6-7H2,1H3,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=17.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.179 g/mol  logS: 0.84681  SlogP: -1.5915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644077  Sterimol/B1: 2.6927  Sterimol/B2: 2.86949  Sterimol/B3: 3.20156
  Sterimol/B4: 3.62995  Sterimol/L: 11.748 
 
 Surface and Volume Properties
  Accessible surface: 334.891  Positive charged surface: 255.427  Negative charged surface: 79.4643  Volume: 137.125
  Hydrophobic surface: 176.568  Hydrophilic surface: 158.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03419525
PUBCHEM-ZINC05855761