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PUBCHEM-ZINC04599210

 MMsINC code: MMs03139804
Type: Neutral
Formula: C16H8BrN3O4
SMILES:   Brc1cc2C=C(c3[nH]c4cc([N+](=O)[O-])ccc4n3)C(Oc2cc1)=O
InChI:   InChI=1/C16H8BrN3O4/c17-9-1-4-14-8(5-9)6-11(16(21)24-14)15-18-12-3-2-10(20(22)23)7-13(12)19-15/h1-7H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.161 g/mol  logS: -6.68063  SlogP: 3.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00165669  Sterimol/B1: 2.2506  Sterimol/B2: 2.54868  Sterimol/B3: 3.28977
  Sterimol/B4: 5.70739  Sterimol/L: 18.149 
 
 Surface and Volume Properties
  Accessible surface: 544.125  Positive charged surface: 203.836  Negative charged surface: 340.288  Volume: 286.125
  Hydrophobic surface: 373.445  Hydrophilic surface: 170.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.