MMsINC Database Search


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MMsINC code: MMs00224579

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O(CC)c1ccc(Nc2ncccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H14N2O3/c1-2-19-11-7-5-10(6-8-11)16-13-12(14(17)18)4-3-9-15-13/h3-9H,2H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0359 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -2.66576	SlogP: 1.5874	Reactive groups: 0

Topological Properties
Globularity: 0.00623129	Sterimol/B1: 2.38309	Sterimol/B2: 2.38449	Sterimol/B3: 4.42548
Sterimol/B4: 4.82719	Sterimol/L: 15.844

Surface and Volume Properties
Accessible surface: 488.358	Positive charged surface: 298.962	Negative charged surface: 189.396	Volume: 245.625
Hydrophobic surface: 365.352	Hydrophilic surface: 123.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00224578
ASINEX-ZINC00930768