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MMsINC code: MMs00337980

Type: Neutral
Formula: C₁₉H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1/C(=C\c1c3c([nH]c1)cccc3)/C#N)cc(cc2)C

InChI:

InChI=1/C19H14N4/c1-12-6-7-17-18(8-12)23-19(22-17)13(10-20)9-14-11-21-16-5-3-2-4-15(14)16/h2-9,11,21H,1H3,(H,22,23)/p+1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9953 kcal/mol

Physical Properties
Molecular Weight: 299.357 g/mol	logS: -5.01007	SlogP: 3.8359	Reactive groups: 0

Topological Properties
Globularity: 0.0302687	Sterimol/B1: 2.43597	Sterimol/B2: 3.7207	Sterimol/B3: 4.54562
Sterimol/B4: 5.54166	Sterimol/L: 17.7124

Surface and Volume Properties
Accessible surface: 564.923	Positive charged surface: 319.863	Negative charged surface: 238.927	Volume: 300.125
Hydrophobic surface: 398.688	Hydrophilic surface: 166.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00337981
ASINEX-ZINC04454007