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PUBCHEM-ZINC00988107

 MMsINC code: MMs02750515
Type: Neutral
Formula: C18H14BrN3O
SMILES:   Brc1ccc(cc1)-c1nn(c(c1)CC#N)-c1ccc(OC)cc1
InChI:   InChI=1/C18H14BrN3O/c1-23-17-8-6-15(7-9-17)22-16(10-11-20)12-18(21-22)13-2-4-14(19)5-3-13/h2-9,12H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.234 g/mol  logS: -5.64006  SlogP: 4.37645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282289  Sterimol/B1: 2.80449  Sterimol/B2: 2.9455  Sterimol/B3: 3.57318
  Sterimol/B4: 8.21385  Sterimol/L: 18.387 
 
 Surface and Volume Properties
  Accessible surface: 584.599  Positive charged surface: 289.992  Negative charged surface: 294.606  Volume: 314.75
  Hydrophobic surface: 476.707  Hydrophilic surface: 107.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.