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CHEMSTAR-ZINC04017748

 MMsINC code: MMs01088283
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1cc(C)c(-c2n[nH]c(c2)-c2ccc([N+](=O)[O-])cc2)c(c1)C
InChI:   InChI=1/C17H14BrN3O2/c1-10-7-13(18)8-11(2)17(10)16-9-15(19-20-16)12-3-5-14(6-4-12)21(22)23/h3-9H,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=91.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -7.43974  SlogP: 5.03124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041227  Sterimol/B1: 2.14771  Sterimol/B2: 2.28503  Sterimol/B3: 3.86264
  Sterimol/B4: 6.66543  Sterimol/L: 18.3559 
 
 Surface and Volume Properties
  Accessible surface: 558.597  Positive charged surface: 225.196  Negative charged surface: 333.401  Volume: 307.375
  Hydrophobic surface: 430.198  Hydrophilic surface: 128.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.