MMsINC Database Search


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MMsINC code: MMs00853695

Type: Tautomer
Formula: C₁₈H₁₂N₄S

SMILES:

s1cncc1-c1nc2c(n1Cc1ccccc1C#N)cccc2

InChI:

InChI=1/C18H12N4S/c19-9-13-5-1-2-6-14(13)11-22-16-8-4-3-7-15(16)21-18(22)17-10-20-12-23-17/h1-8,10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2591 kcal/mol

Physical Properties
Molecular Weight: 316.388 g/mol	logS: -5.34151	SlogP: 4.34618	Reactive groups: 0

Topological Properties
Globularity: 0.15844	Sterimol/B1: 2.20892	Sterimol/B2: 3.15621	Sterimol/B3: 5.50701
Sterimol/B4: 8.54884	Sterimol/L: 13.3254

Surface and Volume Properties
Accessible surface: 500.709	Positive charged surface: 287.346	Negative charged surface: 213.363	Volume: 292.875
Hydrophobic surface: 371.629	Hydrophilic surface: 129.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00853694
CHEMDIV-ZINC00456329