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PUBCHEM-ZINC00351859

 MMsINC code: MMs02661238
Type: Neutral
Formula: C13H10BrNO3
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(\[N+](=O)[O-])/C
InChI:   InChI=1/C13H10BrNO3/c1-9(15(16)17)8-12-6-7-13(18-12)10-2-4-11(14)5-3-10/h2-8H,1H3/b9-8-

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Potential Energy
Epot(MMFF94)=82.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.131 g/mol  logS: -5.93502  SlogP: 4.3466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312795  Sterimol/B1: 2.49216  Sterimol/B2: 3.48006  Sterimol/B3: 3.51984
  Sterimol/B4: 5.59881  Sterimol/L: 15.3053 
 
 Surface and Volume Properties
  Accessible surface: 479.369  Positive charged surface: 194.883  Negative charged surface: 284.486  Volume: 245.875
  Hydrophobic surface: 414.309  Hydrophilic surface: 65.06
 
 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.