MMsINC Database Search


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MMsINC code: MMs00920888

Type: Tautomer
Formula: C₁₉H₁₇N₃S

SMILES:

s1cccc1-c1nc2n(C=CC=C2C)c1Nc1ccccc1C

InChI:

InChI=1/C19H17N3S/c1-13-7-3-4-9-15(13)20-19-17(16-10-6-12-23-16)21-18-14(2)8-5-11-22(18)19/h3-12,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3373 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -4.74245	SlogP: 5.55122	Reactive groups: 0

Topological Properties
Globularity: 0.148442	Sterimol/B1: 2.26956	Sterimol/B2: 4.64646	Sterimol/B3: 6.1021
Sterimol/B4: 7.87678	Sterimol/L: 13.6155

Surface and Volume Properties
Accessible surface: 561.347	Positive charged surface: 311.864	Negative charged surface: 249.482	Volume: 313.25
Hydrophobic surface: 540.424	Hydrophilic surface: 20.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00920887
CHEMDIV-ZINC03911496