MMsINC Database Search


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MMsINC code: MMs00140819

Type: Tautomer
Formula: C₁₅H₁₇N₃S

SMILES:

s1cccc1CNc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C15H17N3S/c1-11(2)18-14-8-4-3-7-13(14)17-15(18)16-10-12-6-5-9-19-12/h3-9,11H,10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9339 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.32578	SlogP: 4.6527	Reactive groups: 0

Topological Properties
Globularity: 0.0780802	Sterimol/B1: 2.38343	Sterimol/B2: 2.62639	Sterimol/B3: 5.12644
Sterimol/B4: 7.08889	Sterimol/L: 15.4828

Surface and Volume Properties
Accessible surface: 516.213	Positive charged surface: 285.205	Negative charged surface: 231.007	Volume: 271.125
Hydrophobic surface: 442.931	Hydrophilic surface: 73.282

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00140818
ASINEX-ZINC00612941