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MMsINC code: MMs03751337

Type: Neutral
Formula: C₁₆H₁₃N₃O₅

SMILES:

OC=1N(C)C(=O)C(C#N)=C(C)C=1\C=N\c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C16H13N3O5/c1-8-11(6-17)14(21)19(2)15(22)12(8)7-18-9-3-4-13(20)10(5-9)16(23)24/h3-5,7,20,22H,1-2H3,(H,23,24)/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5821 kcal/mol

Physical Properties
Molecular Weight: 327.296 g/mol	logS: -2.83322	SlogP: 1.87438	Reactive groups: 0

Topological Properties
Globularity: 0.0445663	Sterimol/B1: 2.05826	Sterimol/B2: 2.5549	Sterimol/B3: 3.82019
Sterimol/B4: 7.48141	Sterimol/L: 15.9167

Surface and Volume Properties
Accessible surface: 551.698	Positive charged surface: 340.978	Negative charged surface: 210.72	Volume: 285
Hydrophobic surface: 277.12	Hydrophilic surface: 274.578

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs03751338
PUBCHEM-ZINC06469833