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PUBCHEM-ZINC06656299

 MMsINC code: MMs03836022
Type: Neutral
Formula: C16H15BrClN3O3
SMILES:   Brc1cc(cc(OC)c1OCC)\C=N\NC(=O)c1cccnc1Cl
InChI:   InChI=1/C16H15BrClN3O3/c1-3-24-14-12(17)7-10(8-13(14)23-2)9-20-21-16(22)11-5-4-6-19-15(11)18/h4-9H,3H2,1-2H3,(H,21,22)/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.671 g/mol  logS: -4.84392  SlogP: 3.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100075  Sterimol/B1: 2.45101  Sterimol/B2: 3.19649  Sterimol/B3: 4.00695
  Sterimol/B4: 6.7684  Sterimol/L: 19.423 
 
 Surface and Volume Properties
  Accessible surface: 631.234  Positive charged surface: 359.833  Negative charged surface: 271.401  Volume: 332.875
  Hydrophobic surface: 506.066  Hydrophilic surface: 125.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.