MMsINC Database Search


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MMsINC code: MMs00632311

Type: Tautomer
Formula: C₁₆H₁₄N₄S

SMILES:

S(Cc1nc2n(c1)C=CC(=C2)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N4S/c1-11-6-7-20-9-12(17-15(20)8-11)10-21-16-18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.69 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -4.90978	SlogP: 4.2057	Reactive groups: 0

Topological Properties
Globularity: 0.0401925	Sterimol/B1: 2.52212	Sterimol/B2: 3.02964	Sterimol/B3: 3.8825
Sterimol/B4: 4.66679	Sterimol/L: 19.0539

Surface and Volume Properties
Accessible surface: 542.14	Positive charged surface: 309.639	Negative charged surface: 232.501	Volume: 278.25
Hydrophobic surface: 419.248	Hydrophilic surface: 122.892

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00632310
CHEMBRIDGE-ZINC00564737