MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00265028

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])CCCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H14N2O2/c15-12(16)8-4-3-7-11-13-9-5-1-2-6-10(9)14-11/h1-2,5-6H,3-4,7-8H2,(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)=17.9105 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.21318	SlogP: 1.02557	Reactive groups: 0

Topological Properties
Globularity: 0.0567825	Sterimol/B1: 2.82864	Sterimol/B2: 3.28077	Sterimol/B3: 3.8139
Sterimol/B4: 4.70143	Sterimol/L: 15.5045

Surface and Volume Properties
Accessible surface: 460.845	Positive charged surface: 275.601	Negative charged surface: 185.245	Volume: 210.875
Hydrophobic surface: 316.545	Hydrophilic surface: 144.3

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:

MMs00265027
ASINEX-ZINC02197546