MMsINC Database Search


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MMsINC code: MMs00110397

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ncc(cc1)C)cccc2

InChI:

InChI=1/C19H17N3O3/c1-3-10-22-14-7-5-4-6-13(14)17(23)16(19(22)25)18(24)21-15-9-8-12(2)11-20-15/h3-9,11,23H,1,10H2,2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0946 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.49912	SlogP: 2.83042	Reactive groups: 0

Topological Properties
Globularity: 0.0327211	Sterimol/B1: 2.82206	Sterimol/B2: 3.11844	Sterimol/B3: 5.69174
Sterimol/B4: 5.73639	Sterimol/L: 17.0477

Surface and Volume Properties
Accessible surface: 585.654	Positive charged surface: 346.501	Negative charged surface: 239.153	Volume: 315
Hydrophobic surface: 413.158	Hydrophilic surface: 172.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.