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PUBCHEM-ZINC03870104

 MMsINC code: MMs03079242
Type: Neutral
Formula: C5H11N3O
SMILES:   O=C1NCCC(N)N1C
InChI:   InChI=1/C5H11N3O/c1-8-4(6)2-3-7-5(8)9/h4H,2-3,6H2,1H3,(H,7,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-35.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.163 g/mol  logS: 0.57896  SlogP: -0.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12761  Sterimol/B1: 2.85737  Sterimol/B2: 2.916  Sterimol/B3: 3.53387
  Sterimol/B4: 4.89091  Sterimol/L: 8.67981 
 
 Surface and Volume Properties
  Accessible surface: 300.752  Positive charged surface: 251.94  Negative charged surface: 48.8118  Volume: 125.25
  Hydrophobic surface: 177.809  Hydrophilic surface: 122.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.