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MMsINC code: MMs01947533

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H16N2O3/c1-9(14(18)19)16-13(17)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5739 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.08735	SlogP: 1.68977	Reactive groups: 0

Topological Properties
Globularity: 0.0434753	Sterimol/B1: 3.22744	Sterimol/B2: 3.31279	Sterimol/B3: 3.49857
Sterimol/B4: 5.74381	Sterimol/L: 15.5443

Surface and Volume Properties
Accessible surface: 505.598	Positive charged surface: 307.126	Negative charged surface: 193.597	Volume: 251
Hydrophobic surface: 305.536	Hydrophilic surface: 200.062

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01947534
IBS-ZINC05450789