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NCID-ZINC04809164

 MMsINC code: MMs02409253
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-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9975 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: 0.0947875  Sterimol/B1: 2.41774  Sterimol/B2: 2.78955  Sterimol/B3: 2.80525
  Sterimol/B4: 4.13368  Sterimol/L: 10.6023 
 
 Surface and Volume Properties
  Accessible surface: 300.655  Positive charged surface: 212.653  Negative charged surface: 88.0017  Volume: 113.25
  Hydrophobic surface: 101.764  Hydrophilic surface: 198.891
 
 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


MMs02409254
NCID-ZINC04809164