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CHEMBRIDGE-ZINC04567670

 MMsINC code: MMs00771929
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)=68.1315 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: 0.00785095  Sterimol/B1: 2.18209  Sterimol/B2: 2.51961  Sterimol/B3: 2.75959
  Sterimol/B4: 6.45535  Sterimol/L: 15.6998 
 
 Surface and Volume Properties
  Accessible surface: 477.31  Positive charged surface: 175.699  Negative charged surface: 301.611  Volume: 244.625
  Hydrophobic surface: 392.507  Hydrophilic surface: 84.803
 
 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.