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CHEMBRIDGE-ZINC04963154

 MMsINC code: MMs00815905
Type: Neutral
Formula: C16H11BrN4O4
SMILES:   Brc1cc(cc\2c1NC(=O)/C/2=N\NC(=O)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C16H11BrN4O4/c1-8-5-11-13(12(17)6-8)18-16(23)14(11)19-20-15(22)9-3-2-4-10(7-9)21(24)25/h2-7H,1H3,(H,20,22)(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.192 g/mol  logS: -6.54242  SlogP: 2.75192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209367  Sterimol/B1: 2.16409  Sterimol/B2: 2.34409  Sterimol/B3: 2.51194
  Sterimol/B4: 7.50235  Sterimol/L: 17.9703 
 
 Surface and Volume Properties
  Accessible surface: 588.271  Positive charged surface: 234.974  Negative charged surface: 353.297  Volume: 310
  Hydrophobic surface: 379.768  Hydrophilic surface: 208.503
 
 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.