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IBS-ZINC02438322

 MMsINC code: MMs01864395
Type: Tautomer
Formula: C13H12N4
SMILES:   n1c(C)c(C)c(-c2cccnc2)c(C#N)c1N
InChI:   InChI=1/C13H12N4/c1-8-9(2)17-13(15)11(6-14)12(8)10-4-3-5-16-7-10/h3-5,7H,1-2H3,(H2,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -2.15191  SlogP: 2.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930101  Sterimol/B1: 2.16596  Sterimol/B2: 3.0853  Sterimol/B3: 3.61142
  Sterimol/B4: 7.76866  Sterimol/L: 12.2755 
 
 Surface and Volume Properties
  Accessible surface: 432.376  Positive charged surface: 282.223  Negative charged surface: 148.467  Volume: 222
  Hydrophobic surface: 279.37  Hydrophilic surface: 153.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01864394
IBS-ZINC02438322