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CHEMSTAR-ZINC04062992

 MMsINC code: MMs01092256
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2-n2cccc2)c(O)cc1
InChI:   InChI=1/C18H14BrN3O2/c19-14-7-8-17(23)13(11-14)12-20-21-18(24)15-5-1-2-6-16(15)22-9-3-4-10-22/h1-12,23H,(H,21,24)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -4.42768  SlogP: 3.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191426  Sterimol/B1: 2.56354  Sterimol/B2: 3.17201  Sterimol/B3: 3.31619
  Sterimol/B4: 8.65474  Sterimol/L: 17.163 
 
 Surface and Volume Properties
  Accessible surface: 601.357  Positive charged surface: 299.13  Negative charged surface: 302.227  Volume: 322.625
  Hydrophobic surface: 491.562  Hydrophilic surface: 109.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.