MMsINC Database Search


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MMsINC code: MMs00941723

Type: Tautomer
Formula: C₁₈H₁₉N₃S

SMILES:

S(C)c1ccc(cc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H19N3S/c1-21-17(15-6-4-3-5-7-15)13-20-18(21)19-12-14-8-10-16(22-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7793 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -5.46579	SlogP: 5.0467	Reactive groups: 0

Topological Properties
Globularity: 0.0448527	Sterimol/B1: 2.60627	Sterimol/B2: 3.43135	Sterimol/B3: 3.99513
Sterimol/B4: 5.82893	Sterimol/L: 19.456

Surface and Volume Properties
Accessible surface: 581.292	Positive charged surface: 355.366	Negative charged surface: 225.927	Volume: 311
Hydrophobic surface: 499.137	Hydrophilic surface: 82.155

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:

MMs00941722
CHEMDIV-ZINC04678436