MMsINC Database Search


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MMsINC code: MMs00910345

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1c(-c2ccccc2)c(nc1Nc1ncccc1)C

InChI:

InChI=1/C15H13N3S/c1-11-14(12-7-3-2-4-8-12)19-15(17-11)18-13-9-5-6-10-16-13/h2-10H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4237 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.23826	SlogP: 4.25712	Reactive groups: 0

Topological Properties
Globularity: 0.0237312	Sterimol/B1: 2.01933	Sterimol/B2: 2.20379	Sterimol/B3: 3.38572
Sterimol/B4: 6.05329	Sterimol/L: 16.4375

Surface and Volume Properties
Accessible surface: 497.593	Positive charged surface: 292.367	Negative charged surface: 205.226	Volume: 258.125
Hydrophobic surface: 450.773	Hydrophilic surface: 46.82

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.