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CHEMBRIDGE-ZINC01072046

 MMsINC code: MMs00658459
Type: Neutral
Formula: C16H8BrN3O4
SMILES:   Brc1cc([N+](=O)[O-])cc2C=C(c3[nH]c4c(n3)cccc4)C(Oc12)=O
InChI:   InChI=1/C16H8BrN3O4/c17-11-7-9(20(22)23)5-8-6-10(16(21)24-14(8)11)15-18-12-3-1-2-4-13(12)19-15/h1-7H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3405 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: 0.00295538  Sterimol/B1: 2.40371  Sterimol/B2: 2.65036  Sterimol/B3: 4.85369
  Sterimol/B4: 5.44572  Sterimol/L: 17.1733 
 
 Surface and Volume Properties
  Accessible surface: 547.203  Positive charged surface: 207.462  Negative charged surface: 339.741  Volume: 285.5
  Hydrophobic surface: 384.75  Hydrophilic surface: 162.453
 
 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.