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MMsINC code: MMs01058758

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNc1ccc(cc1)C(=O)N

InChI:

InChI=1/C15H17N3O3/c1-9-14(20)13(11(8-19)6-17-9)7-18-12-4-2-10(3-5-12)15(16)21/h2-6,18-20H,7-8H2,1H3,(H2,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8597 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -1.90174	SlogP: 1.68902	Reactive groups: 0

Topological Properties
Globularity: 0.0747108	Sterimol/B1: 2.32045	Sterimol/B2: 3.1752	Sterimol/B3: 4.13434
Sterimol/B4: 8.14109	Sterimol/L: 15.9715

Surface and Volume Properties
Accessible surface: 525.408	Positive charged surface: 340.646	Negative charged surface: 184.763	Volume: 271.5
Hydrophobic surface: 279.122	Hydrophilic surface: 246.286

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.