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PUBCHEM-ZINC05342804

 MMsINC code: MMs03244934
Type: Neutral
Formula: C14H11BrN4O4
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\NC(=O)c2ccc(nc2)C)c1O
InChI:   InChI=1/C14H11BrN4O4/c1-8-2-3-9(6-16-8)14(21)18-17-7-10-4-11(19(22)23)5-12(15)13(10)20/h2-7,20H,1H3,(H,18,21)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.17 g/mol  logS: -4.11207  SlogP: 2.53022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00297396  Sterimol/B1: 2.08942  Sterimol/B2: 2.50769  Sterimol/B3: 3.80763
  Sterimol/B4: 6.50674  Sterimol/L: 18.6122 
 
 Surface and Volume Properties
  Accessible surface: 571.111  Positive charged surface: 270.201  Negative charged surface: 300.91  Volume: 289.375
  Hydrophobic surface: 379.919  Hydrophilic surface: 191.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.