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CHEMBLOCK-ZINC04017801

 MMsINC code: MMs00541612
Type: Neutral
Formula: C16H16BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)N\N=C(\C)/c1ccc(OC)cc1OC
InChI:   InChI=1/C16H16BrN3O3/c1-10(14-5-4-13(22-2)7-15(14)23-3)19-20-16(21)11-6-12(17)9-18-8-11/h4-9H,1-3H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.226 g/mol  logS: -3.77732  SlogP: 3.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00645813  Sterimol/B1: 2.05208  Sterimol/B2: 2.37927  Sterimol/B3: 2.51277
  Sterimol/B4: 7.67881  Sterimol/L: 19.4387 
 
 Surface and Volume Properties
  Accessible surface: 592.767  Positive charged surface: 375.836  Negative charged surface: 216.931  Volume: 313.625
  Hydrophobic surface: 514.828  Hydrophilic surface: 77.939
 
 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.