MMsINC Database Search


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MMsINC code: MMs00112112

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ccc(OC)cc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6292 kcal/mol

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

Topological Properties
Globularity: 0.0142962	Sterimol/B1: 2.53467	Sterimol/B2: 3.17949	Sterimol/B3: 3.73708
Sterimol/B4: 4.08194	Sterimol/L: 17.8478

Surface and Volume Properties
Accessible surface: 511.795	Positive charged surface: 337.621	Negative charged surface: 174.174	Volume: 265.75
Hydrophobic surface: 444.609	Hydrophilic surface: 67.186

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.