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ENAMINE-ZINC04235601

 MMsINC code: MMs01536562
Type: Tautomer
Formula: C15H10N4
SMILES:   [nH]1c2c(nc1/C(=C\c1cccnc1)/C#N)cccc2
InChI:   InChI=1/C15H10N4/c16-9-12(8-11-4-3-7-17-10-11)15-18-13-5-1-2-6-14(13)19-15/h1-8,10H,(H,18,19)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.273 g/mol  logS: -3.0125  SlogP: 3.02208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135365  Sterimol/B1: 2.63944  Sterimol/B2: 2.68926  Sterimol/B3: 4.25766
  Sterimol/B4: 4.42747  Sterimol/L: 16.019 
 
 Surface and Volume Properties
  Accessible surface: 473.374  Positive charged surface: 283.581  Negative charged surface: 189.793  Volume: 239.25
  Hydrophobic surface: 366.607  Hydrophilic surface: 106.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01536561
ENAMINE-ZINC04235601