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PUBCHEM-ZINC05420206

 MMsINC code: MMs03263690
Type: Neutral
Formula: C4H10N2O2
SMILES:   O=C(NO)C(N)CC
InChI:   InChI=1/C4H10N2O2/c1-2-3(5)4(7)6-8/h3,8H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.10717  SlogP: -0.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127684  Sterimol/B1: 2.24852  Sterimol/B2: 2.79035  Sterimol/B3: 3.09012
  Sterimol/B4: 4.52873  Sterimol/L: 9.74764 
 
 Surface and Volume Properties
  Accessible surface: 301.416  Positive charged surface: 204.957  Negative charged surface: 96.4585  Volume: 116.125
  Hydrophobic surface: 103.892  Hydrophilic surface: 197.524
 
 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


MMs03263691
PUBCHEM-ZINC05420206