MMsINC Database Search


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MMsINC code: MMs02332075

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C([O-])c1ccccc1\C=N\NC(=O)CCCC

InChI:

InChI=1/C13H16N2O3/c1-2-3-8-12(16)15-14-9-10-6-4-5-7-11(10)13(17)18/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7719 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -3.23967	SlogP: 0.6904	Reactive groups: 0

Topological Properties
Globularity: 0.0111468	Sterimol/B1: 2.49001	Sterimol/B2: 2.60927	Sterimol/B3: 4.23768
Sterimol/B4: 5.10015	Sterimol/L: 17.2626

Surface and Volume Properties
Accessible surface: 508.564	Positive charged surface: 301.603	Negative charged surface: 206.961	Volume: 243.25
Hydrophobic surface: 327.206	Hydrophilic surface: 181.358

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:

MMs02332074
NCID-ZINC01702885