MMsINC Database Search


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MMsINC code: MMs02647131

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

o1c2c(nc1N1CC(CCC1)C(=O)[O-])cccc2

InChI:

InChI=1/C13H14N2O3/c16-12(17)9-4-3-7-15(8-9)13-14-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.842 kcal/mol

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

Topological Properties
Globularity: 0.0421752	Sterimol/B1: 2.73501	Sterimol/B2: 3.34493	Sterimol/B3: 3.67576
Sterimol/B4: 5.40778	Sterimol/L: 14.0906

Surface and Volume Properties
Accessible surface: 456.369	Positive charged surface: 286.63	Negative charged surface: 169.739	Volume: 225.375
Hydrophobic surface: 325.876	Hydrophilic surface: 130.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02647130
PUBCHEM-ZINC00259651