MMsINC Database Search


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MMsINC code: MMs00117993

Type: Tautomer
Formula: C₁₉H₁₇N₃S

SMILES:

s1cccc1-c1nc2n(C=C(C=C2)C)c1NCc1ccccc1

InChI:

InChI=1/C19H17N3S/c1-14-9-10-17-21-18(16-8-5-11-23-16)19(22(17)13-14)20-12-15-6-3-2-4-7-15/h2-11,13,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.628 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -4.52602	SlogP: 5.3777	Reactive groups: 0

Topological Properties
Globularity: 0.0868278	Sterimol/B1: 2.02389	Sterimol/B2: 3.56367	Sterimol/B3: 3.71696
Sterimol/B4: 11.9722	Sterimol/L: 14.4274

Surface and Volume Properties
Accessible surface: 580.195	Positive charged surface: 301.518	Negative charged surface: 278.677	Volume: 312.125
Hydrophobic surface: 550.134	Hydrophilic surface: 30.061

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:

MMs00117992
ASINEX-ZINC00319786