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ENAMINE-ZINC04921685

 MMsINC code: MMs01564367
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1ccccc1/C(=N\Nc1cc([N+](=O)[O-])ccc1)/C
InChI:   InChI=1/C14H12BrN3O2/c1-10(13-7-2-3-8-14(13)15)16-17-11-5-4-6-12(9-11)18(19)20/h2-9,17H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.173 g/mol  logS: -5.19369  SlogP: 4.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00348139  Sterimol/B1: 1.969  Sterimol/B2: 2.15382  Sterimol/B3: 2.51215
  Sterimol/B4: 6.91823  Sterimol/L: 16.2399 
 
 Surface and Volume Properties
  Accessible surface: 495.101  Positive charged surface: 207.494  Negative charged surface: 287.607  Volume: 269.75
  Hydrophobic surface: 394.941  Hydrophilic surface: 100.16
 
 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.