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ENAMINE-ZINC05754266

 MMsINC code: MMs01637664
Type: Neutral
Formula: C14H12BrN3O2
SMILES:   Brc1ccc(cc1)/C(=N\Nc1cc([N+](=O)[O-])ccc1)/C
InChI:   InChI=1/C14H12BrN3O2/c1-10(11-5-7-12(15)8-6-11)16-17-13-3-2-4-14(9-13)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)=89.3946 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: 0.00339693  Sterimol/B1: 1.969  Sterimol/B2: 2.16358  Sterimol/B3: 2.5121
  Sterimol/B4: 6.97488  Sterimol/L: 17.6592 
 
 Surface and Volume Properties
  Accessible surface: 525.718  Positive charged surface: 198.624  Negative charged surface: 327.094  Volume: 269.875
  Hydrophobic surface: 422.204  Hydrophilic surface: 103.514
 
 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.