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MMsINC code: MMs00841631

Type: Ionized
Formula: C₁₃H₁₂N₃O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cn(nc1)CC

InChI:

InChI=1/C13H13N3O3/c1-2-16-8-9(7-14-16)12(17)15-11-6-4-3-5-10(11)13(18)19/h3-8H,2H2,1H3,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1238 kcal/mol

Physical Properties
Molecular Weight: 258.257 g/mol	logS: -2.24198	SlogP: 0.7852	Reactive groups: 0

Topological Properties
Globularity: 0.0192826	Sterimol/B1: 2.17087	Sterimol/B2: 3.51972	Sterimol/B3: 4.1679
Sterimol/B4: 5.11902	Sterimol/L: 15.9285

Surface and Volume Properties
Accessible surface: 475.264	Positive charged surface: 268.092	Negative charged surface: 207.173	Volume: 237.625
Hydrophobic surface: 310.967	Hydrophilic surface: 164.297

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:

MMs00841630
CHEMDIV-ZINC00215254