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CHEMBRIDGE-ZINC04755199

 MMsINC code: MMs00784716
Type: Neutral
Formula: C18H14BrN3O2
SMILES:   Brc1cc(ccc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C18H14BrN3O2/c1-23-13-4-5-15-16(9-13)22-18(21-15)12(10-20)7-11-3-6-17(24-2)14(19)8-11/h3-9H,1-2H3,(H,21,22)/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.233 g/mol  logS: -5.46179  SlogP: 4.40678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774361  Sterimol/B1: 3.78437  Sterimol/B2: 4.11166  Sterimol/B3: 4.7475
  Sterimol/B4: 9.22343  Sterimol/L: 13.9434 
 
 Surface and Volume Properties
  Accessible surface: 574.801  Positive charged surface: 332.473  Negative charged surface: 242.329  Volume: 320.125
  Hydrophobic surface: 464.979  Hydrophilic surface: 109.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.