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SIAL-ZINC04582402

 MMsINC code: MMs03924330
Type: Neutral
Formula: C10H9NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C/C=C
InChI:   InChI=1/C10H9NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2-8H,1H2/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -4.40452  SlogP: 2.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034778  Sterimol/B1: 2.097  Sterimol/B2: 2.67443  Sterimol/B3: 3.15139
  Sterimol/B4: 5.43477  Sterimol/L: 12.4634 
 
 Surface and Volume Properties
  Accessible surface: 372.409  Positive charged surface: 157.393  Negative charged surface: 215.016  Volume: 171.25
  Hydrophobic surface: 250.317  Hydrophilic surface: 122.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.