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NCID-ZINC04773117

 MMsINC code: MMs02403268
Type: Neutral
Formula: C8H14N2O3
SMILES:   O=C(NO)CC/1CCCC\C\1=N\O
InChI:   InChI=1/C8H14N2O3/c11-8(10-13)5-6-3-1-2-4-7(6)9-12/h6,12-13H,1-5H2,(H,10,11)/b9-7+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -0.40698  SlogP: 0.9023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100834  Sterimol/B1: 2.84884  Sterimol/B2: 2.9729  Sterimol/B3: 3.1136
  Sterimol/B4: 5.86435  Sterimol/L: 12.1648 
 
 Surface and Volume Properties
  Accessible surface: 383.323  Positive charged surface: 273.427  Negative charged surface: 109.895  Volume: 174
  Hydrophobic surface: 207.033  Hydrophilic surface: 176.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.