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IBS-ZINC03899790

 MMsINC code: MMs01872281
Type: Tautomer
Formula: C17H12BrN3
SMILES:   Brc1cc(ccc1)\C=C(\C#N)/c1nc2c(n1C)cccc2
InChI:   InChI=1/C17H12BrN3/c1-21-16-8-3-2-7-15(16)20-17(21)13(11-19)9-12-5-4-6-14(18)10-12/h2-10H,1H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.208 g/mol  logS: -5.25504  SlogP: 4.75918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181985  Sterimol/B1: 2.19099  Sterimol/B2: 2.55517  Sterimol/B3: 3.92936
  Sterimol/B4: 6.84558  Sterimol/L: 16.081 
 
 Surface and Volume Properties
  Accessible surface: 522.062  Positive charged surface: 250.129  Negative charged surface: 271.934  Volume: 287.625
  Hydrophobic surface: 466.868  Hydrophilic surface: 55.194
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01872280
IBS-ZINC03899790