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MMsINC code: MMs03751338

Type: Ionized
Formula: C₁₆H₁₂N₃O₅-

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)/p-1/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5425 kcal/mol

Physical Properties
Molecular Weight: 326.288 g/mol	logS: -3.09367	SlogP: 0.539684	Reactive groups: 0

Topological Properties
Globularity: 0.0249424	Sterimol/B1: 2.59917	Sterimol/B2: 2.79017	Sterimol/B3: 2.90184
Sterimol/B4: 7.3706	Sterimol/L: 15.2766

Surface and Volume Properties
Accessible surface: 536.281	Positive charged surface: 290.432	Negative charged surface: 245.849	Volume: 284.5
Hydrophobic surface: 272.588	Hydrophilic surface: 263.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03751337
PUBCHEM-ZINC06469833