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MMsINC code: MMs01792779

Type: Neutral
Formula: C₁₅H₁₇N₃O₅

SMILES:

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

InChI:

InChI=1/C15H17N3O5/c1-8(2)12(14(21)22)17-11(19)7-18-13(20)9-5-3-4-6-10(9)16-15(18)23/h3-6,8,12H,7H2,1-2H3,(H,16,23)(H,17,19)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9427 kcal/mol

Physical Properties
Molecular Weight: 319.317 g/mol	logS: -2.73107	SlogP: 0.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0810771	Sterimol/B1: 2.47912	Sterimol/B2: 3.22706	Sterimol/B3: 5.12044
Sterimol/B4: 5.22155	Sterimol/L: 15.8222

Surface and Volume Properties
Accessible surface: 527.806	Positive charged surface: 327.781	Negative charged surface: 200.025	Volume: 281.625
Hydrophobic surface: 289.833	Hydrophilic surface: 237.973

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

MMs01792780
IBS-ZINC02130707