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PUBCHEM-ZINC02585912

 MMsINC code: MMs02905035
Type: Neutral
Formula: C4H11N3O
SMILES:   OCCN(C(N)=N)C
InChI:   InChI=1/C4H11N3O/c1-7(2-3-8)4(5)6/h8H,2-3H2,1H3,(H3,5,6)

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Potential Energy
Epot(MMFF94)=-14.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.152 g/mol  logS: 0.39745  SlogP: -1.19603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253963  Sterimol/B1: 2.35406  Sterimol/B2: 2.87711  Sterimol/B3: 3.07822
  Sterimol/B4: 5.68655  Sterimol/L: 8.27668 
 
 Surface and Volume Properties
  Accessible surface: 293.73  Positive charged surface: 249.234  Negative charged surface: 44.4957  Volume: 117.875
  Hydrophobic surface: 142.106  Hydrophilic surface: 151.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.