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CHEMBRIDGE-ZINC01234454

 MMsINC code: MMs00693331
Type: Neutral
Formula: C14H10BrN3O4
SMILES:   Brc1cc(\C=N\NC(=O)c2cc([N+](=O)[O-])ccc2)c(O)cc1
InChI:   InChI=1/C14H10BrN3O4/c15-11-4-5-13(19)10(6-11)8-16-17-14(20)9-2-1-3-12(7-9)18(21)22/h1-8,19H,(H,17,20)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.155 g/mol  logS: -5.05682  SlogP: 2.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00109865  Sterimol/B1: 2.13303  Sterimol/B2: 2.21274  Sterimol/B3: 2.54366
  Sterimol/B4: 6.24385  Sterimol/L: 18.504 
 
 Surface and Volume Properties
  Accessible surface: 548.139  Positive charged surface: 220.337  Negative charged surface: 327.803  Volume: 277.625
  Hydrophobic surface: 362.253  Hydrophilic surface: 185.886
 
 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.