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ENAMINE-ZINC03214899

 MMsINC code: MMs01309202
Type: Tautomer
Formula: C15H12N4
SMILES:   [nH]1c2c(nc1/C(/C#N)=C\1/N(C=CC=C/1)C)cccc2
InChI:   InChI=1/C15H12N4/c1-19-9-5-4-8-14(19)11(10-16)15-17-12-6-2-3-7-13(12)18-15/h2-9H,1H3,(H,17,18)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.289 g/mol  logS: -3.39341  SlogP: 2.81288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960105  Sterimol/B1: 3.01473  Sterimol/B2: 3.5232  Sterimol/B3: 4.3625
  Sterimol/B4: 7.16503  Sterimol/L: 14.0021 
 
 Surface and Volume Properties
  Accessible surface: 465.106  Positive charged surface: 255.588  Negative charged surface: 209.518  Volume: 241.875
  Hydrophobic surface: 359.007  Hydrophilic surface: 106.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01309201
ENAMINE-ZINC03214899