MMsINC Database Search


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MMsINC code: MMs01749264

Type: Tautomer
Formula: C₂₀H₁₇N₃S

SMILES:

s1cccc1\C=N\c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C20H17N3S/c1-15-22-19-12-17(21-13-18-8-5-11-24-18)9-10-20(19)23(15)14-16-6-3-2-4-7-16/h2-13H,14H2,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3033 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -5.19019	SlogP: 5.47152	Reactive groups: 0

Topological Properties
Globularity: 0.0521813	Sterimol/B1: 2.54885	Sterimol/B2: 3.80441	Sterimol/B3: 3.84077
Sterimol/B4: 8.30741	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 595.718	Positive charged surface: 311.52	Negative charged surface: 284.197	Volume: 327
Hydrophobic surface: 540.683	Hydrophilic surface: 55.035

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01749263
IBS-ZINC00535341