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KEYORGANICS-ZINC03997608

 MMsINC code: MMs02114500
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-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7402 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: 0.138027  Sterimol/B1: 2.27119  Sterimol/B2: 2.72004  Sterimol/B3: 3.15517
  Sterimol/B4: 5.70057  Sterimol/L: 9.78178 
 
 Surface and Volume Properties
  Accessible surface: 312.449  Positive charged surface: 204.738  Negative charged surface: 107.711  Volume: 130.75
  Hydrophobic surface: 111.931  Hydrophilic surface: 200.518
 
 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: no related molecules available.