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MMsINC code: MMs01791762

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O=C1N(CC(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C13H13N3O5/c1-7(12(19)20)14-10(17)6-16-11(18)8-4-2-3-5-9(8)15-13(16)21/h2-5,7H,6H2,1H3,(H,14,17)(H,15,21)(H,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5986 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -2.32753	SlogP: 0.2636	Reactive groups: 0

Topological Properties
Globularity: 0.0655097	Sterimol/B1: 2.31507	Sterimol/B2: 3.02006	Sterimol/B3: 4.57376
Sterimol/B4: 5.38041	Sterimol/L: 16.0399

Surface and Volume Properties
Accessible surface: 497.866	Positive charged surface: 291.882	Negative charged surface: 205.985	Volume: 249.625
Hydrophobic surface: 253.622	Hydrophilic surface: 244.244

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01791763
IBS-ZINC02127182