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ENAMINE-ZINC03899791

 MMsINC code: MMs01530202
Type: Tautomer
Formula: C17H12BrN3
SMILES:   Brc1ccc(cc1)\C=C(\C#N)/c1nc2c(n1C)cccc2
InChI:   InChI=1/C17H12BrN3/c1-21-16-5-3-2-4-15(16)20-17(21)13(11-19)10-12-6-8-14(18)9-7-12/h2-10H,1H3/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1949 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: 0.0163048  Sterimol/B1: 2.16376  Sterimol/B2: 2.55014  Sterimol/B3: 3.11396
  Sterimol/B4: 6.87621  Sterimol/L: 17.5602 
 
 Surface and Volume Properties
  Accessible surface: 525.217  Positive charged surface: 247.636  Negative charged surface: 277.581  Volume: 289.625
  Hydrophobic surface: 466.066  Hydrophilic surface: 59.151
 
 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:


MMs01530201
ENAMINE-ZINC03899791