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KEYORGANICS-ZINC03997609

 MMsINC code: MMs02114501
Type: Neutral
Formula: C5H12N2O2
SMILES:   O=C(NO)C(N)C(C)C
InChI:   InChI=1/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: -0.0946  SlogP: -0.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299849  Sterimol/B1: 2.02065  Sterimol/B2: 2.94624  Sterimol/B3: 3.83923
  Sterimol/B4: 4.67446  Sterimol/L: 9.76093 
 
 Surface and Volume Properties
  Accessible surface: 315.511  Positive charged surface: 212.378  Negative charged surface: 103.133  Volume: 132.375
  Hydrophobic surface: 115.163  Hydrophilic surface: 200.348
 
 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


MMs02114502
KEYORGANICS-ZINC03997609