MMsINC Database Search


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MMsINC code: MMs00130190

Type: Tautomer
Formula: C₁₉H₁₆FN₃S

SMILES:

s1cccc1-c1nc2n(C=CC(=C2)C)c1NCc1ccc(F)cc1

InChI:

InChI=1/C19H16FN3S/c1-13-8-9-23-17(11-13)22-18(16-3-2-10-24-16)19(23)21-12-14-4-6-15(20)7-5-14/h2-11,21H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.642 kcal/mol

Physical Properties
Molecular Weight: 337.422 g/mol	logS: -5.13445	SlogP: 5.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0703093	Sterimol/B1: 2.55467	Sterimol/B2: 3.52287	Sterimol/B3: 3.76724
Sterimol/B4: 10.2416	Sterimol/L: 15.4731

Surface and Volume Properties
Accessible surface: 581.766	Positive charged surface: 287.096	Negative charged surface: 294.671	Volume: 314.625
Hydrophobic surface: 555.763	Hydrophilic surface: 26.003

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:

MMs00130189
ASINEX-ZINC00413695