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ASINEX-ZINC00102176

 MMsINC code: MMs00075195
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(C)c(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C15H13BrN2O3/c1-9-8-12(16)4-5-13(9)17-15(19)11-3-6-14(18(20)21)10(2)7-11/h3-8H,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=97.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -5.55643  SlogP: 4.22644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211839  Sterimol/B1: 2.25307  Sterimol/B2: 2.75301  Sterimol/B3: 3.1247
  Sterimol/B4: 5.87556  Sterimol/L: 17.0773 
 
 Surface and Volume Properties
  Accessible surface: 530.938  Positive charged surface: 214.899  Negative charged surface: 316.039  Volume: 280.375
  Hydrophobic surface: 426.061  Hydrophilic surface: 104.877
 
 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.