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MMsINC code: MMs00338739

Type: Tautomer
Formula: C₂₀H₁₅N₅

SMILES:

[nH]1c2c(nc1/C(=C\c1c[nH]nc1-c1ccccc1)/C#N)cc(cc2)C

InChI:

InChI=1/C20H15N5/c1-13-7-8-17-18(9-13)24-20(23-17)15(11-21)10-16-12-22-25-19(16)14-5-3-2-4-6-14/h2-10,12H,1H3,(H,22,25)(H,23,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3018 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -5.57578	SlogP: 4.3256	Reactive groups: 0

Topological Properties
Globularity: 0.0230644	Sterimol/B1: 2.53768	Sterimol/B2: 3.60772	Sterimol/B3: 3.73596
Sterimol/B4: 8.42749	Sterimol/L: 15.8672

Surface and Volume Properties
Accessible surface: 585.942	Positive charged surface: 318.491	Negative charged surface: 267.451	Volume: 319.375
Hydrophobic surface: 414.256	Hydrophilic surface: 171.686

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs00338738
ASINEX-ZINC04457912