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IBS-ZINC05112203

 MMsINC code: MMs01923259
Type: Neutral
Formula: C18H15N4+
SMILES:   [nH+]1c(-c2ccccc2)c(C)c(-c2cccnc2)c(C#N)c1N
InChI:   InChI=1/C18H14N4/c1-12-16(14-8-5-9-21-11-14)15(10-19)18(20)22-17(12)13-6-3-2-4-7-13/h2-9,11H,1H3,(H2,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.346 g/mol  logS: -4.20931  SlogP: 2.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10449  Sterimol/B1: 1.99043  Sterimol/B2: 3.4054  Sterimol/B3: 3.78371
  Sterimol/B4: 7.56804  Sterimol/L: 15.0595 
 
 Surface and Volume Properties
  Accessible surface: 532.193  Positive charged surface: 340.562  Negative charged surface: 191.107  Volume: 290.75
  Hydrophobic surface: 373.611  Hydrophilic surface: 158.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01923260
IBS-ZINC05112203