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MMsINC code: MMs02265290

Type: Ionized
Formula: C₁₃H₁₂N₃O₄-

SMILES:

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

InChI:

InChI=1/C13H13N3O4/c1-7(17)11(13(19)20)16-12(18)10-6-14-8-4-2-3-5-9(8)15-10/h2-7,11,17H,1H3,(H,16,18)(H,19,20)/p-1/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5533 kcal/mol

Physical Properties
Molecular Weight: 274.256 g/mol	logS: -1.36409	SlogP: -1.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0513414	Sterimol/B1: 3.31519	Sterimol/B2: 3.76113	Sterimol/B3: 4.48843
Sterimol/B4: 4.51926	Sterimol/L: 14.9655

Surface and Volume Properties
Accessible surface: 491.085	Positive charged surface: 278.234	Negative charged surface: 212.851	Volume: 244.875
Hydrophobic surface: 273.667	Hydrophilic surface: 217.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02265289
NCID-ZINC01615674