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MMsINC code: MMs01670809

Type: Neutral
Formula: C₁₉H₁₆N₃O₃+

SMILES:

o1cccc1-c1[nH]c([nH+]c1-c1occc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H15N3O3/c1-12(23)20-14-8-6-13(7-9-14)19-21-17(15-4-2-10-24-15)18(22-19)16-5-3-11-25-16/h2-11H,1H3,(H,20,23)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1092 kcal/mol

Physical Properties
Molecular Weight: 334.355 g/mol	logS: -6.78508	SlogP: 3.9742	Reactive groups: 0

Topological Properties
Globularity: 0.015518	Sterimol/B1: 2.81885	Sterimol/B2: 2.8783	Sterimol/B3: 5.87962
Sterimol/B4: 5.9158	Sterimol/L: 17.9556

Surface and Volume Properties
Accessible surface: 600.772	Positive charged surface: 336.964	Negative charged surface: 263.808	Volume: 317.75
Hydrophobic surface: 490.341	Hydrophilic surface: 110.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01670810
ENAMINE-ZINC06549877