MMsINC Database Search


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MMsINC code: MMs03329677

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC(=O)C(NC(=O)\C=C(/O)\C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-6,8,13,16,18H,7H2,1H3,(H,17,19)(H,20,21)/b9-6-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1447 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.06548	SlogP: 1.74157	Reactive groups: 0

Topological Properties
Globularity: 0.173064	Sterimol/B1: 2.69948	Sterimol/B2: 3.61964	Sterimol/B3: 4.5243
Sterimol/B4: 8.44316	Sterimol/L: 14.056

Surface and Volume Properties
Accessible surface: 523.009	Positive charged surface: 299.13	Negative charged surface: 219.965	Volume: 269.5
Hydrophobic surface: 332.834	Hydrophilic surface: 190.175

Pharmacophoric Properties
Hydrogen bond donors: 5	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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