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PUBCHEM-ZINC05410708

 MMsINC code: MMs03260293
Type: Neutral
Formula: C4H11N3O2
SMILES:   OC(NCN=O)CCN
InChI:   InChI=1/C4H11N3O2/c5-2-1-4(8)6-3-7-9/h4,6,8H,1-3,5H2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.151 g/mol  logS: 0.93828  SlogP: -1.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913898  Sterimol/B1: 2.51723  Sterimol/B2: 2.64234  Sterimol/B3: 3.3463
  Sterimol/B4: 3.75068  Sterimol/L: 11.9279 
 
 Surface and Volume Properties
  Accessible surface: 324.31  Positive charged surface: 218.588  Negative charged surface: 105.722  Volume: 126.375
  Hydrophobic surface: 183.298  Hydrophilic surface: 141.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03260294
PUBCHEM-ZINC05410708