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ENAMINE-ZINC00102902

 MMsINC code: MMs01224146
Type: Neutral
Formula: C14H11BrN2O3
SMILES:   Brc1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)cc1
InChI:   InChI=1/C14H11BrN2O3/c1-9-2-3-10(8-13(9)17(19)20)14(18)16-12-6-4-11(15)5-7-12/h2-8H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=85.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.157 g/mol  logS: -5.39596  SlogP: 3.91802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187147  Sterimol/B1: 2.49164  Sterimol/B2: 3.19453  Sterimol/B3: 3.20938
  Sterimol/B4: 5.34925  Sterimol/L: 16.6369 
 
 Surface and Volume Properties
  Accessible surface: 504.64  Positive charged surface: 195.783  Negative charged surface: 308.857  Volume: 265.625
  Hydrophobic surface: 395.292  Hydrophilic surface: 109.348
 
 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.