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ENAMINE-ZINC04864154

 MMsINC code: MMs01558800
Type: Tautomer
Formula: C16H12N6
SMILES:   n12c3c(nc1NC(=NC2c1ccc(cc1)C#N)N)cccc3
InChI:   InChI=1/C16H12N6/c17-9-10-5-7-11(8-6-10)14-20-15(18)21-16-19-12-3-1-2-4-13(12)22(14)16/h1-8,14H,(H3,18,19,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.314 g/mol  logS: -4.6928  SlogP: 2.29058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1498  Sterimol/B1: 2.53402  Sterimol/B2: 3.24457  Sterimol/B3: 4.11204
  Sterimol/B4: 9.96001  Sterimol/L: 13.133 
 
 Surface and Volume Properties
  Accessible surface: 505.004  Positive charged surface: 290.962  Negative charged surface: 214.043  Volume: 268.5
  Hydrophobic surface: 274.756  Hydrophilic surface: 230.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01558799
ENAMINE-ZINC04864154