MMsINC Database Search


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MMsINC code: MMs00127890

Type: Neutral
Formula: C₁₇H₁₃N₃S

SMILES:

s1c(nc(-c2c3c([nH]c2)cccc3)c1C)-c1ccncc1

InChI:

InChI=1/C17H13N3S/c1-11-16(14-10-19-15-5-3-2-4-13(14)15)20-17(21-11)12-6-8-18-9-7-12/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1605 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -4.6805	SlogP: 4.66182	Reactive groups: 0

Topological Properties
Globularity: 0.0536114	Sterimol/B1: 2.13736	Sterimol/B2: 2.39773	Sterimol/B3: 3.83791
Sterimol/B4: 8.41099	Sterimol/L: 15.0882

Surface and Volume Properties
Accessible surface: 513.17	Positive charged surface: 301.51	Negative charged surface: 204.724	Volume: 277.75
Hydrophobic surface: 439.906	Hydrophilic surface: 73.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.