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NCID-ZINC05890388

 MMsINC code: MMs02510557
Type: Neutral
Formula: C7H9NO2
SMILES:   O=C/1C2CC(CC2)\C\1=N\O
InChI:   InChI=1/C7H9NO2/c9-7-5-2-1-4(3-5)6(7)8-10/h4-5,10H,1-3H2/b8-6+/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=53.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.48441  SlogP: 0.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348827  Sterimol/B1: 2.43165  Sterimol/B2: 2.83347  Sterimol/B3: 4.15398
  Sterimol/B4: 5.68343  Sterimol/L: 9.48522 
 
 Surface and Volume Properties
  Accessible surface: 309.37  Positive charged surface: 192.915  Negative charged surface: 116.455  Volume: 130.25
  Hydrophobic surface: 182.997  Hydrophilic surface: 126.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.