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MMsINC code: MMs00291954

Type: Ionized
Formula: C₁₃H₁₅N₂O₂-

SMILES:

O=C([O-])Cn1c2c(nc1CCCC)cccc2

InChI:

InChI=1/C13H16N2O2/c1-2-3-8-12-14-10-6-4-5-7-11(10)15(12)9-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8127 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -3.17938	SlogP: 1.39517	Reactive groups: 0

Topological Properties
Globularity: 0.0814469	Sterimol/B1: 2.44745	Sterimol/B2: 3.94534	Sterimol/B3: 4.37479
Sterimol/B4: 5.62798	Sterimol/L: 14.0646

Surface and Volume Properties
Accessible surface: 451.764	Positive charged surface: 273.98	Negative charged surface: 177.784	Volume: 230
Hydrophobic surface: 338.253	Hydrophilic surface: 113.511

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:

MMs00291953
ASINEX-ZINC03886755