MMsINC Database Search


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MMsINC code: MMs00904855

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)[O-])cccc2

InChI:

InChI=1/C13H14N2O3/c16-12(17)9-5-7-15(8-6-9)13-14-10-3-1-2-4-11(10)18-13/h1-4,9H,5-8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1829 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -3.10919	SlogP: 0.7941	Reactive groups: 0

Topological Properties
Globularity: 0.0521716	Sterimol/B1: 3.01851	Sterimol/B2: 3.35492	Sterimol/B3: 3.70819
Sterimol/B4: 4.62881	Sterimol/L: 14.6401

Surface and Volume Properties
Accessible surface: 451.421	Positive charged surface: 285.997	Negative charged surface: 165.424	Volume: 226.125
Hydrophobic surface: 317.927	Hydrophilic surface: 133.494

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00904854
CHEMDIV-ZINC03028889