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ASINEX-ZINC00834111

 MMsINC code: MMs00186219
Type: Neutral
Formula: C14H10BrClN2O3
SMILES:   Brc1cc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C14H10BrClN2O3/c1-8-6-9(15)2-5-12(8)17-14(19)11-4-3-10(16)7-13(11)18(20)21/h2-7H,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=85.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.602 g/mol  logS: -6.13025  SlogP: 4.57142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259876  Sterimol/B1: 2.11443  Sterimol/B2: 2.55821  Sterimol/B3: 3.38673
  Sterimol/B4: 7.33305  Sterimol/L: 16.7164 
 
 Surface and Volume Properties
  Accessible surface: 518.941  Positive charged surface: 171.709  Negative charged surface: 347.232  Volume: 276.625
  Hydrophobic surface: 426.575  Hydrophilic surface: 92.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.