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PUBCHEM-ZINC01092531

 MMsINC code: MMs02768084
Type: Neutral
Formula: C16H14BrN3O2
SMILES:   Brc1cc(ccc1)C(=O)N1N=C(CC1(O)c1cccnc1)C
InChI:   InChI=1/C16H14BrN3O2/c1-11-9-16(22,13-5-3-7-18-10-13)20(19-11)15(21)12-4-2-6-14(17)8-12/h2-8,10,22H,9H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.211 g/mol  logS: -3.45475  SlogP: 3.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157803  Sterimol/B1: 2.22935  Sterimol/B2: 3.38066  Sterimol/B3: 4.79807
  Sterimol/B4: 9.10861  Sterimol/L: 13.5536 
 
 Surface and Volume Properties
  Accessible surface: 537.475  Positive charged surface: 283.042  Negative charged surface: 254.433  Volume: 297.125
  Hydrophobic surface: 460.999  Hydrophilic surface: 76.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.