MMsINC Database Search


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MMsINC code: MMs02604764

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

OCCNc1cc(nc2c1cccc2C(=O)[O-])C

InChI:

InChI=1/C13H14N2O3/c1-8-7-11(14-5-6-16)9-3-2-4-10(13(17)18)12(9)15-8/h2-4,7,16H,5-6H2,1H3,(H,14,15)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.569 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.11058	SlogP: 0.31092	Reactive groups: 0

Topological Properties
Globularity: 0.0415656	Sterimol/B1: 1.97075	Sterimol/B2: 2.8716	Sterimol/B3: 2.91356
Sterimol/B4: 8.98505	Sterimol/L: 13.4754

Surface and Volume Properties
Accessible surface: 458.736	Positive charged surface: 264.548	Negative charged surface: 189.049	Volume: 228.875
Hydrophobic surface: 310.289	Hydrophilic surface: 148.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02604763
OTAVA-ZINC05610206