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CHEMBRIDGE-ZINC05005445

 MMsINC code: MMs00825064
Type: Neutral
Formula: C15H12BrN3O4
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\NC(=O)c2ccc(cc2)C)c1O
InChI:   InChI=1/C15H12BrN3O4/c1-9-2-4-10(5-3-9)15(21)18-17-8-11-6-12(19(22)23)7-13(16)14(11)20/h2-8,20H,1H3,(H,18,21)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.182 g/mol  logS: -5.53074  SlogP: 3.13522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00286734  Sterimol/B1: 2.11101  Sterimol/B2: 2.50843  Sterimol/B3: 4.06423
  Sterimol/B4: 6.26057  Sterimol/L: 18.6538 
 
 Surface and Volume Properties
  Accessible surface: 573.669  Positive charged surface: 248.135  Negative charged surface: 325.534  Volume: 294.125
  Hydrophobic surface: 394.882  Hydrophilic surface: 178.787
 
 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.