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MMsINC code: MMs00838596

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCc1cccnc1

InChI:

InChI=1/C17H15N3O3/c21-15(19-10-11-4-3-7-18-9-11)8-13-12-5-1-2-6-14(12)20-16(13)17(22)23/h1-7,9,20H,8,10H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0964 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.51446	SlogP: 2.38637	Reactive groups: 0

Topological Properties
Globularity: 0.0360396	Sterimol/B1: 2.55291	Sterimol/B2: 3.00724	Sterimol/B3: 3.35754
Sterimol/B4: 9.02547	Sterimol/L: 16.6556

Surface and Volume Properties
Accessible surface: 556.063	Positive charged surface: 355.718	Negative charged surface: 197.015	Volume: 286.25
Hydrophobic surface: 386.617	Hydrophilic surface: 169.446

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838597
CHEMDIV-ZINC00201544