MMsINC Database Search


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MMsINC code: MMs03361851

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1c2c(CCCC2)c(C(=O)N)c1\N=C/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16N4OS/c18-16(22)15-10-5-1-4-8-13(10)23-17(15)19-9-14-20-11-6-2-3-7-12(11)21-14/h2-3,6-7,9H,1,4-5,8H2,(H2,18,22)(H,20,21)/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.544 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.86708	SlogP: 3.35264	Reactive groups: 0

Topological Properties
Globularity: 0.165217	Sterimol/B1: 3.07658	Sterimol/B2: 3.07737	Sterimol/B3: 5.26764
Sterimol/B4: 7.26721	Sterimol/L: 13.1539

Surface and Volume Properties
Accessible surface: 524.846	Positive charged surface: 341.226	Negative charged surface: 183.621	Volume: 296.875
Hydrophobic surface: 377.433	Hydrophilic surface: 147.413

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.