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CHEMBLOCK-ZINC01433760

 MMsINC code: MMs00524831
Type: Neutral
Formula: C13H8BrClN2O3
SMILES:   Brc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChI:   InChI=1/C13H8BrClN2O3/c14-8-1-3-9(4-2-8)16-13(18)11-7-10(17(19)20)5-6-12(11)15/h1-7H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.575 g/mol  logS: -5.96978  SlogP: 4.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185174  Sterimol/B1: 2.14381  Sterimol/B2: 3.22764  Sterimol/B3: 4.4677
  Sterimol/B4: 5.68734  Sterimol/L: 16.0834 
 
 Surface and Volume Properties
  Accessible surface: 503.363  Positive charged surface: 157.982  Negative charged surface: 345.381  Volume: 259.75
  Hydrophobic surface: 393.75  Hydrophilic surface: 109.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.