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MMsINC code: MMs02203909

Type: Ionized
Formula: C₁₅H₁₃N₂O₄-

SMILES:

O(C)c1cccc(\C=N\Nc2ccc(cc2)C(=O)[O-])c1O

InChI:

InChI=1/C15H14N2O4/c1-21-13-4-2-3-11(14(13)18)9-16-17-12-7-5-10(6-8-12)15(19)20/h2-9,17-18H,1H3,(H,19,20)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9118 kcal/mol

Physical Properties
Molecular Weight: 285.279 g/mol	logS: -2.92519	SlogP: 1.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0027025	Sterimol/B1: 2.38739	Sterimol/B2: 2.3903	Sterimol/B3: 2.57945
Sterimol/B4: 7.08732	Sterimol/L: 16.6896

Surface and Volume Properties
Accessible surface: 522.475	Positive charged surface: 300.339	Negative charged surface: 222.136	Volume: 264.25
Hydrophobic surface: 365.615	Hydrophilic surface: 156.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02203908
NANOSIN-ZINC03909380