MMsINC Database Search


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MMsINC code: MMs03653513

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1ccccc1-c1c(-c2ccncc2)c(C#N)c(nc1C)N

InChI:

InChI=1/C19H16N4O/c1-12-17(14-5-3-4-6-16(14)24-2)18(13-7-9-22-10-8-13)15(11-20)19(21)23-12/h3-10H,1-2H3,(H2,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6497 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.4682	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.348533	Sterimol/B1: 2.27274	Sterimol/B2: 4.03702	Sterimol/B3: 5.82152
Sterimol/B4: 9.38179	Sterimol/L: 12.4934

Surface and Volume Properties
Accessible surface: 534.925	Positive charged surface: 374.435	Negative charged surface: 159.367	Volume: 307.25
Hydrophobic surface: 379.614	Hydrophilic surface: 155.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.