MMsINC Database Search


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MMsINC code: MMs00176477

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1cc(OC)ccc1)-c1ccncc1

InChI:

InChI=1/C15H13N3OS/c1-19-13-4-2-3-12(9-13)17-15-18-14(10-20-15)11-5-7-16-8-6-11/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6318 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.66399	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.018337	Sterimol/B1: 2.21009	Sterimol/B2: 2.50543	Sterimol/B3: 3.4065
Sterimol/B4: 6.52864	Sterimol/L: 16.0984

Surface and Volume Properties
Accessible surface: 514.491	Positive charged surface: 340.472	Negative charged surface: 174.018	Volume: 265.25
Hydrophobic surface: 447.239	Hydrophilic surface: 67.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.