MMsINC Database Search


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MMsINC code: MMs00137707

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])CCCc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C12H14N2O2/c1-8-5-6-9-10(7-8)14-11(13-9)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8981 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.48533	SlogP: 0.94389	Reactive groups: 0

Topological Properties
Globularity: 0.0396618	Sterimol/B1: 3.03635	Sterimol/B2: 3.08928	Sterimol/B3: 3.71623
Sterimol/B4: 4.80546	Sterimol/L: 15.7243

Surface and Volume Properties
Accessible surface: 443.189	Positive charged surface: 264.469	Negative charged surface: 178.72	Volume: 211.875
Hydrophobic surface: 302.989	Hydrophilic surface: 140.2

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00137706
ASINEX-ZINC00513948