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OTAVA-ZINC03899792

 MMsINC code: MMs02582106
Type: Tautomer
Formula: C18H14BrN3
SMILES:   Brc1ccc(cc1)\C=C(\C#N)/c1nc2c(n1CC)cccc2
InChI:   InChI=1/C18H14BrN3/c1-2-22-17-6-4-3-5-16(17)21-18(22)14(12-20)11-13-7-9-15(19)10-8-13/h3-11H,2H2,1H3/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.235 g/mol  logS: -5.58225  SlogP: 5.14928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383834  Sterimol/B1: 2.07024  Sterimol/B2: 2.56561  Sterimol/B3: 4.12227
  Sterimol/B4: 7.57948  Sterimol/L: 17.5524 
 
 Surface and Volume Properties
  Accessible surface: 557.861  Positive charged surface: 260.596  Negative charged surface: 297.264  Volume: 306.125
  Hydrophobic surface: 482.407  Hydrophilic surface: 75.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02582105
OTAVA-ZINC03899792