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PUBCHEM-ZINC05420292

 MMsINC code: MMs03263747
Type: Neutral
Formula: C4H10N2O2
SMILES:   O=C(NO)CC(N)C
InChI:   InChI=1/C4H10N2O2/c1-3(5)2-4(7)6-8/h3,8H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=27.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.42702  SlogP: -0.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992673  Sterimol/B1: 2.47142  Sterimol/B2: 2.79835  Sterimol/B3: 2.82101
  Sterimol/B4: 4.09416  Sterimol/L: 10.6044 
 
 Surface and Volume Properties
  Accessible surface: 298.613  Positive charged surface: 208.325  Negative charged surface: 90.2872  Volume: 114.625
  Hydrophobic surface: 104.718  Hydrophilic surface: 193.895
 
 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


MMs03263748
PUBCHEM-ZINC05420292