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ENAMINE-ZINC04864154

 MMsINC code: MMs01558799
Type: Neutral
Formula: C16H14N6+2
SMILES:   [NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1ccc(cc1)C#N
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)/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-99.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.33 g/mol  logS: -4.64402  SlogP: -0.209716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161049  Sterimol/B1: 2.50947  Sterimol/B2: 3.83511  Sterimol/B3: 4.04233
  Sterimol/B4: 9.49976  Sterimol/L: 13.918 
 
 Surface and Volume Properties
  Accessible surface: 513.302  Positive charged surface: 332.203  Negative charged surface: 181.099  Volume: 277.375
  Hydrophobic surface: 273.03  Hydrophilic surface: 240.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules


MMs01558800
ENAMINE-ZINC04864154