MMsINC Database Search


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MMsINC code: MMs01015750

Type: Tautomer
Formula: C₁₆H₁₇N₃S

SMILES:

s1ccc(C)c1CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C16H17N3S/c1-3-9-19-14-7-5-4-6-13(14)18-16(19)17-11-15-12(2)8-10-20-15/h3-8,10H,1,9,11H2,2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0444 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -4.32806	SlogP: 4.73712	Reactive groups: 0

Topological Properties
Globularity: 0.0823385	Sterimol/B1: 2.19851	Sterimol/B2: 3.73918	Sterimol/B3: 5.76148
Sterimol/B4: 7.12544	Sterimol/L: 15.2171

Surface and Volume Properties
Accessible surface: 540.507	Positive charged surface: 296.632	Negative charged surface: 243.875	Volume: 286
Hydrophobic surface: 449.768	Hydrophilic surface: 90.739

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:

MMs01015749
CHEMDIV-ZINC06752545