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MMsINC code: MMs01793485

Type: Neutral
Formula: C₁₄H₁₅N₃O₅

SMILES:

O=C1N(C(C(=O)NCCC(O)=O)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C14H15N3O5/c1-8(12(20)15-7-6-11(18)19)17-13(21)9-4-2-3-5-10(9)16-14(17)22/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,22)(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8682 kcal/mol

Physical Properties
Molecular Weight: 305.29 g/mol	logS: -2.20945	SlogP: 0.6537	Reactive groups: 0

Topological Properties
Globularity: 0.0804741	Sterimol/B1: 2.25149	Sterimol/B2: 2.30315	Sterimol/B3: 5.24568
Sterimol/B4: 5.77716	Sterimol/L: 17.5225

Surface and Volume Properties
Accessible surface: 525.07	Positive charged surface: 314.116	Negative charged surface: 210.954	Volume: 266.625
Hydrophobic surface: 292.218	Hydrophilic surface: 232.852

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

MMs01793486
IBS-ZINC02133534