MMsINC Database Search


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MMsINC code: MMs01930768

Type: Tautomer
Formula: C₁₉H₁₉N₅

SMILES:

n12ncc(c1N=C(C=C2n1ccnc1C)C(C)C)-c1ccccc1

InChI:

InChI=1/C19H19N5/c1-13(2)17-11-18(23-10-9-20-14(23)3)24-19(22-17)16(12-21-24)15-7-5-4-6-8-15/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6882 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -4.38014	SlogP: 3.96111	Reactive groups: 0

Topological Properties
Globularity: 0.125815	Sterimol/B1: 1.969	Sterimol/B2: 4.04601	Sterimol/B3: 6.0973
Sterimol/B4: 7.41284	Sterimol/L: 15.2334

Surface and Volume Properties
Accessible surface: 582.94	Positive charged surface: 384.701	Negative charged surface: 198.239	Volume: 321.875
Hydrophobic surface: 497.394	Hydrophilic surface: 85.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01930767
IBS-ZINC05207886