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NANOSIN-ZINC00710848

 MMsINC code: MMs02192991
Type: Neutral
Formula: C14H9BrCl2N2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1cc(Cl)cc(Cl)c1O
InChI:   InChI=1/C14H9BrCl2N2O2/c15-10-3-1-8(2-4-10)14(21)19-18-7-9-5-11(16)6-12(17)13(9)20/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.048 g/mol  logS: -5.73517  SlogP: 4.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00126556  Sterimol/B1: 2.1252  Sterimol/B2: 2.23745  Sterimol/B3: 3.6455
  Sterimol/B4: 5.66689  Sterimol/L: 18.333 
 
 Surface and Volume Properties
  Accessible surface: 558.688  Positive charged surface: 199.444  Negative charged surface: 359.244  Volume: 289.375
  Hydrophobic surface: 462.597  Hydrophilic surface: 96.091
 
 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.