MMsINC Database Search


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MMsINC code: MMs01606063

Type: Tautomer
Formula: C₁₉H₁₉N₅S

SMILES:

s1c2nc(nc(NCCCn3ccnc3)c2cc1-c1ccccc1)C

InChI:

InChI=1/C19H19N5S/c1-14-22-18(21-8-5-10-24-11-9-20-13-24)16-12-17(25-19(16)23-14)15-6-3-2-4-7-15/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9328 kcal/mol

Physical Properties
Molecular Weight: 349.462 g/mol	logS: -5.5422	SlogP: 4.63182	Reactive groups: 0

Topological Properties
Globularity: 0.0252342	Sterimol/B1: 2.13615	Sterimol/B2: 3.43508	Sterimol/B3: 3.78254
Sterimol/B4: 11.1473	Sterimol/L: 17.7429

Surface and Volume Properties
Accessible surface: 640.287	Positive charged surface: 410.562	Negative charged surface: 224.688	Volume: 337.625
Hydrophobic surface: 545.094	Hydrophilic surface: 95.193

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

search links for this molecule:

Parent related molecule:

MMs01606062
ENAMINE-ZINC05268142