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MMsINC code: MMs02265280

Type: Ionized
Formula: C₁₃H₉N₃O₅-2

SMILES:

O=C(NC(CC(=O)[O-])C(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C13H11N3O5/c17-11(18)5-9(13(20)21)16-12(19)10-6-14-7-3-1-2-4-8(7)15-10/h1-4,6,9H,5H2,(H,16,19)(H,17,18)(H,20,21)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1006 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -1.37763	SlogP: -2.3819	Reactive groups: 0

Topological Properties
Globularity: 0.0669892	Sterimol/B1: 3.9218	Sterimol/B2: 4.19457	Sterimol/B3: 4.28901
Sterimol/B4: 5.45211	Sterimol/L: 14.1644

Surface and Volume Properties
Accessible surface: 486.56	Positive charged surface: 231.109	Negative charged surface: 255.451	Volume: 241.75
Hydrophobic surface: 233.456	Hydrophilic surface: 253.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02265279
NCID-ZINC01615668