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NCID-ZINC05596797

 MMsINC code: MMs02478689
Type: Neutral
Formula: C15H15BrN4O
SMILES:   Brc1ccc(NC(=O)N\N=C(\C)/c2ccc(N)cc2)cc1
InChI:   InChI=1/C15H15BrN4O/c1-10(11-2-6-13(17)7-3-11)19-20-15(21)18-14-8-4-12(16)5-9-14/h2-9H,17H2,1H3,(H2,18,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.216 g/mol  logS: -4.55276  SlogP: 3.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012193  Sterimol/B1: 2.07591  Sterimol/B2: 2.54508  Sterimol/B3: 2.94579
  Sterimol/B4: 7.47244  Sterimol/L: 18.175 
 
 Surface and Volume Properties
  Accessible surface: 560.102  Positive charged surface: 279.485  Negative charged surface: 280.617  Volume: 291.125
  Hydrophobic surface: 424.377  Hydrophilic surface: 135.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.