MMsINC Database Search


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MMsINC code: MMs03759025

Type: Ionized
Formula: C₁₉H₁₃N₂O₅-

SMILES:

Oc1c(cc2c(cccc2)c1N=Nc1ccccc1C(=O)[O-])C(OC)=O

InChI:

InChI=1/C19H14N2O5/c1-26-19(25)14-10-11-6-2-3-7-12(11)16(17(14)22)21-20-15-9-5-4-8-13(15)18(23)24/h2-10,22H,1H3,(H,23,24)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.884 kcal/mol

Physical Properties
Molecular Weight: 349.322 g/mol	logS: -5.40519	SlogP: 3.1109	Reactive groups: 0

Topological Properties
Globularity: 0.0173783	Sterimol/B1: 2.2264	Sterimol/B2: 2.394	Sterimol/B3: 3.70594
Sterimol/B4: 10.2899	Sterimol/L: 15.2837

Surface and Volume Properties
Accessible surface: 568.409	Positive charged surface: 297.36	Negative charged surface: 260.511	Volume: 307.875
Hydrophobic surface: 451.376	Hydrophilic surface: 117.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03759024
PUBCHEM-ZINC06482655