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PUBCHEM-ZINC06016550

 MMsINC code: MMs03492658
Type: Neutral
Formula: C16H13Br2N3O
SMILES:   Brc1cc(Br)cc(\C=N\c2cc3[nH]c(nc3cc2)CC)c1O
InChI:   InChI=1/C16H13Br2N3O/c1-2-15-20-13-4-3-11(7-14(13)21-15)19-8-9-5-10(17)6-12(18)16(9)22/h3-8,22H,2H2,1H3,(H,20,21)/b19-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.108 g/mol  logS: -5.74221  SlogP: 5.10647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237941  Sterimol/B1: 2.72139  Sterimol/B2: 3.79114  Sterimol/B3: 4.4422
  Sterimol/B4: 5.05199  Sterimol/L: 18.7471 
 
 Surface and Volume Properties
  Accessible surface: 601.825  Positive charged surface: 289.433  Negative charged surface: 312.392  Volume: 316.375
  Hydrophobic surface: 493.319  Hydrophilic surface: 108.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.