MMsINC Database Search


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MMsINC code: MMs02604729

Type: Ionized
Formula: C₁₃H₁₀N₂O₅-2

SMILES:

OCCNc1c2cc(ccc2ncc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H12N2O5/c16-4-3-14-11-8-5-7(12(17)18)1-2-10(8)15-6-9(11)13(19)20/h1-2,5-6,16H,3-4H2,(H,14,15)(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0286 kcal/mol

Physical Properties
Molecular Weight: 274.232 g/mol	logS: -2.02704	SlogP: -1.634	Reactive groups: 0

Topological Properties
Globularity: 0.0428421	Sterimol/B1: 2.5268	Sterimol/B2: 3.01392	Sterimol/B3: 4.92913
Sterimol/B4: 5.35744	Sterimol/L: 12.4157

Surface and Volume Properties
Accessible surface: 443.797	Positive charged surface: 233.487	Negative charged surface: 205.646	Volume: 232.75
Hydrophobic surface: 222.029	Hydrophilic surface: 221.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02604728
OTAVA-ZINC05610152