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MMsINC code: MMs00484086

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C15H17N3O4/c1-8-6-14(20)22-12-7-9(2-3-10(8)12)18-15(21)11(16)4-5-13(17)19/h2-3,6-7,11H,4-5,16H2,1H3,(H2,17,19)(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.75 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.3571	SlogP: 0.5402	Reactive groups: 0

Topological Properties
Globularity: 0.0508727	Sterimol/B1: 3.02833	Sterimol/B2: 3.73282	Sterimol/B3: 4.43971
Sterimol/B4: 6.3855	Sterimol/L: 17.5108

Surface and Volume Properties
Accessible surface: 540.27	Positive charged surface: 332.281	Negative charged surface: 207.989	Volume: 276.25
Hydrophobic surface: 279.571	Hydrophilic surface: 260.699

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

MMs00484087
BACHEM-ZINC02560990