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ASINEX-ZINC00240340

 MMsINC code: MMs00097006
Type: Neutral
Formula: C13H9BrN2O4
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C13H9BrN2O4/c14-9-3-1-8(2-4-9)13(18)15-11-7-10(16(19)20)5-6-12(11)17/h1-7,17H,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.129 g/mol  logS: -4.87354  SlogP: 3.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019837  Sterimol/B1: 2.097  Sterimol/B2: 3.04162  Sterimol/B3: 3.56561
  Sterimol/B4: 5.97713  Sterimol/L: 16.1607 
 
 Surface and Volume Properties
  Accessible surface: 497.465  Positive charged surface: 186.85  Negative charged surface: 310.615  Volume: 253.375
  Hydrophobic surface: 336.992  Hydrophilic surface: 160.473
 
 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.