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PUBCHEM-ZINC05509415

 MMsINC code: MMs03291319
Type: Neutral
Formula: C5H11N3O
SMILES:   O=C(N=C(N)N)CCC
InChI:   InChI=1/C5H11N3O/c1-2-3-4(9)8-5(6)7/h2-3H2,1H3,(H4,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-25.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: -1.02274  SlogP: -0.4135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594653  Sterimol/B1: 2.56584  Sterimol/B2: 2.97614  Sterimol/B3: 3.23624
  Sterimol/B4: 3.44758  Sterimol/L: 11.5236 
 
 Surface and Volume Properties
  Accessible surface: 326.778  Positive charged surface: 240.31  Negative charged surface: 86.468  Volume: 130.375
  Hydrophobic surface: 132.098  Hydrophilic surface: 194.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03291320
PUBCHEM-ZINC05509415