MMsINC Database Search


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MMsINC code: MMs00318704

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(nc1)Nc1ccccc1CC

InChI:

InChI=1/C14H14N2O2/c1-2-10-5-3-4-6-12(10)16-13-8-7-11(9-15-13)14(17)18/h3-9H,2H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1119 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.96386	SlogP: 1.75107	Reactive groups: 0

Topological Properties
Globularity: 0.0323681	Sterimol/B1: 2.11971	Sterimol/B2: 2.49084	Sterimol/B3: 3.33355
Sterimol/B4: 7.49774	Sterimol/L: 14.1365

Surface and Volume Properties
Accessible surface: 468.625	Positive charged surface: 264.143	Negative charged surface: 204.482	Volume: 234.75
Hydrophobic surface: 342.398	Hydrophilic surface: 126.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00318703
ASINEX-ZINC04217749