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PUBCHEM-ZINC02170536

 MMsINC code: MMs02879870
Type: Neutral
Formula: C14H9BrN2O4
SMILES:   Brc1cc(ccc1)\C=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H9BrN2O4/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(16(18)19)9-14(11)17(20)21/h1-9H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.14 g/mol  logS: -6.61646  SlogP: 4.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00520452  Sterimol/B1: 2.51776  Sterimol/B2: 2.73352  Sterimol/B3: 2.78864
  Sterimol/B4: 6.50232  Sterimol/L: 15.8168 
 
 Surface and Volume Properties
  Accessible surface: 514.195  Positive charged surface: 143.281  Negative charged surface: 370.914  Volume: 266.75
  Hydrophobic surface: 362.206  Hydrophilic surface: 151.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.