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IBS-ZINC05453803

 MMsINC code: MMs01949489
Type: Neutral
Formula: C14H10BrN3O2
SMILES:   Brc1ccc(cc1)Cc1n[nH]c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C14H10BrN3O2/c15-10-3-1-9(2-4-10)7-14-12-8-11(18(19)20)5-6-13(12)16-17-14/h1-6,8H,7H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.157 g/mol  logS: -5.50407  SlogP: 3.82437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118761  Sterimol/B1: 3.54412  Sterimol/B2: 3.97105  Sterimol/B3: 4.49209
  Sterimol/B4: 5.8675  Sterimol/L: 13.8039 
 
 Surface and Volume Properties
  Accessible surface: 494.471  Positive charged surface: 192.096  Negative charged surface: 298.913  Volume: 259.375
  Hydrophobic surface: 360.044  Hydrophilic surface: 134.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.