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MMsINC code: MMs02623892

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

OC=1N(C)C(=O)N(C)C(=O)C=1/C(/Nc1cc(ccc1)C(O)=O)=C/C

InChI:

InChI=1/C16H17N3O5/c1-4-11(17-10-7-5-6-9(8-10)15(22)23)12-13(20)18(2)16(24)19(3)14(12)21/h4-8,17,20H,1-3H3,(H,22,23)/b11-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1103 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -2.31288	SlogP: 1.9939	Reactive groups: 0

Topological Properties
Globularity: 0.291775	Sterimol/B1: 2.45413	Sterimol/B2: 4.25147	Sterimol/B3: 4.97245
Sterimol/B4: 8.37702	Sterimol/L: 14.0905

Surface and Volume Properties
Accessible surface: 556.404	Positive charged surface: 375.143	Negative charged surface: 181.261	Volume: 297
Hydrophobic surface: 352.815	Hydrophilic surface: 203.589

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02623893
PHARMEK-ZINC01884595