MMsINC Database Search


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MMsINC code: MMs01757918

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O1CCOc2c1cc(cc2)-c1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C19H17N3O4/c1-24-12-3-4-13(15(23)9-12)18-14(10-21-19(20)22-18)11-2-5-16-17(8-11)26-7-6-25-16/h2-5,8-10,23H,6-7H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.528 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -5.36995	SlogP: 2.8782	Reactive groups: 0

Topological Properties
Globularity: 0.0978159	Sterimol/B1: 2.53521	Sterimol/B2: 2.56396	Sterimol/B3: 4.72866
Sterimol/B4: 10.5142	Sterimol/L: 14.5116

Surface and Volume Properties
Accessible surface: 572.378	Positive charged surface: 433.554	Negative charged surface: 133.429	Volume: 319.125
Hydrophobic surface: 399.694	Hydrophilic surface: 172.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.