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MMsINC code: MMs00484365

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O1c2c(ccc(NC(=O)C(N)CC(=O)N)c2)C(=CC1=O)C

InChI:

InChI=1/C14H15N3O4/c1-7-4-13(19)21-11-5-8(2-3-9(7)11)17-14(20)10(15)6-12(16)18/h2-5,10H,6,15H2,1H3,(H2,16,18)(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.221 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -3.15533	SlogP: 0.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0471001	Sterimol/B1: 3.0417	Sterimol/B2: 3.50064	Sterimol/B3: 3.98326
Sterimol/B4: 6.38269	Sterimol/L: 16.5325

Surface and Volume Properties
Accessible surface: 511.316	Positive charged surface: 307.64	Negative charged surface: 203.675	Volume: 257.875
Hydrophobic surface: 257.374	Hydrophilic surface: 253.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00484366
BACHEM-ZINC02568015