MMsINC Database Search


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MMsINC code: MMs01740554

Type: Tautomer
Formula: C₁₈H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N/c1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H16N4/c1-2-22-17-10-6-5-9-16(17)21-18(22)20-12-13-11-19-15-8-4-3-7-14(13)15/h3-12,19H,2H2,1H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1891 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.84218	SlogP: 4.5545	Reactive groups: 0

Topological Properties
Globularity: 0.112981	Sterimol/B1: 2.26926	Sterimol/B2: 2.84162	Sterimol/B3: 4.44293
Sterimol/B4: 8.17248	Sterimol/L: 14.0751

Surface and Volume Properties
Accessible surface: 519.819	Positive charged surface: 308.279	Negative charged surface: 206.46	Volume: 289.75
Hydrophobic surface: 411.379	Hydrophilic surface: 108.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01740551
IBS-ZINC00499606