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ENAMINE-ZINC04865093

 MMsINC code: MMs01559636
Type: Neutral
Formula: C16H14N5+
SMILES:   [nH+]1c2c([nH]c1N\N=C(\C)/c1ccc(cc1)C#N)cccc2
InChI:   InChI=1/C16H13N5/c1-11(13-8-6-12(10-17)7-9-13)20-21-16-18-14-4-2-3-5-15(14)19-16/h2-9H,1H3,(H2,18,19,21)/p+1/b20-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.323 g/mol  logS: -4.66105  SlogP: 2.68978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184776  Sterimol/B1: 1.9739  Sterimol/B2: 2.54756  Sterimol/B3: 3.11523
  Sterimol/B4: 7.48502  Sterimol/L: 17.8497 
 
 Surface and Volume Properties
  Accessible surface: 545.407  Positive charged surface: 327.834  Negative charged surface: 217.573  Volume: 273
  Hydrophobic surface: 363.142  Hydrophilic surface: 182.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01559637
ENAMINE-ZINC04865093