MMsINC Database Search


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MMsINC code: MMs03110008

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c(nccc1NCc1cc(ccc1)C)-c1cc(ccc1)C#N

InChI:

InChI=1/C19H16N4/c1-14-4-2-6-16(10-14)13-22-18-8-9-21-19(23-18)17-7-3-5-15(11-17)12-20/h2-11H,13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.914 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.67387	SlogP: 4.2022	Reactive groups: 0

Topological Properties
Globularity: 0.05621	Sterimol/B1: 2.26822	Sterimol/B2: 3.61565	Sterimol/B3: 6.01354
Sterimol/B4: 6.72081	Sterimol/L: 18.6009

Surface and Volume Properties
Accessible surface: 590.786	Positive charged surface: 351.167	Negative charged surface: 234.154	Volume: 302.625
Hydrophobic surface: 455.78	Hydrophilic surface: 135.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.