MMsINC Database Search


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MMsINC code: MMs01583727

Type: Tautomer
Formula: C₂₄H₁₉N₅

SMILES:

n12c(nc3c1cccc3)-c1c(NC2c2cn(nc2C)-c2ccccc2)cccc1

InChI:

InChI=1/C24H19N5/c1-16-19(15-28(27-16)17-9-3-2-4-10-17)24-25-20-12-6-5-11-18(20)23-26-21-13-7-8-14-22(21)29(23)24/h2-15,24-25H,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.247 kcal/mol

Physical Properties
Molecular Weight: 377.451 g/mol	logS: -6.44548	SlogP: 5.26532	Reactive groups: 0

Topological Properties
Globularity: 0.144447	Sterimol/B1: 2.47082	Sterimol/B2: 3.08882	Sterimol/B3: 5.36624
Sterimol/B4: 9.77819	Sterimol/L: 15.9867

Surface and Volume Properties
Accessible surface: 609.393	Positive charged surface: 337.265	Negative charged surface: 272.128	Volume: 367.875
Hydrophobic surface: 542.168	Hydrophilic surface: 67.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01583726
ENAMINE-ZINC05072615