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NCID-ZINC02033630

 MMsINC code: MMs02378704
Type: Neutral
Formula: C10H9NO3
SMILES:   O=C1c2c(CC1C)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C10H9NO3/c1-6-5-8-7(10(6)12)3-2-4-9(8)11(13)14/h2-4,6H,5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.74758  SlogP: 1.96967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721027  Sterimol/B1: 2.44946  Sterimol/B2: 3.57904  Sterimol/B3: 4.63505
  Sterimol/B4: 4.69876  Sterimol/L: 10.5048 
 
 Surface and Volume Properties
  Accessible surface: 367.046  Positive charged surface: 182.862  Negative charged surface: 184.184  Volume: 170.125
  Hydrophobic surface: 233.18  Hydrophilic surface: 133.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.