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PUBCHEM-ZINC01750876

 MMsINC code: MMs02819962
Type: Neutral
Formula: C18H16BrN5O2
SMILES:   Brc1cc(ccc1OCc1ccccc1)C(=O)Nc1c(ncnc1N)N
InChI:   InChI=1/C18H16BrN5O2/c19-13-8-12(18(25)24-15-16(20)22-10-23-17(15)21)6-7-14(13)26-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,24,25)(H4,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.263 g/mol  logS: -5.23068  SlogP: 3.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037761  Sterimol/B1: 4.32719  Sterimol/B2: 4.49386  Sterimol/B3: 4.59677
  Sterimol/B4: 4.66622  Sterimol/L: 20.4087 
 
 Surface and Volume Properties
  Accessible surface: 635.362  Positive charged surface: 350.57  Negative charged surface: 284.792  Volume: 341.75
  Hydrophobic surface: 406.691  Hydrophilic surface: 228.671
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.