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PUBCHEM-ZINC03021026

 MMsINC code: MMs02981175
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   Brc1ccccc1C(=O)NNC(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C16H12BrN3O2/c17-12-7-3-2-6-11(12)15(21)19-20-16(22)14-9-10-5-1-4-8-13(10)18-14/h1-9,18H,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -5.11661  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.94975e-07  Sterimol/B1: 2.15828  Sterimol/B2: 2.17372  Sterimol/B3: 3.87719
  Sterimol/B4: 5.52039  Sterimol/L: 18.3931 
 
 Surface and Volume Properties
  Accessible surface: 555.015  Positive charged surface: 239.583  Negative charged surface: 309.868  Volume: 289.125
  Hydrophobic surface: 445.585  Hydrophilic surface: 109.43
 
 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.