MMsINC Database Search


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

MMsINC code: MMs00088692

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C13H11NO2/c15-13(16)12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-2,4,6H,3,5,7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9794 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -2.77686	SlogP: 1.08694	Reactive groups: 0

Topological Properties
Globularity: 0.0388064	Sterimol/B1: 2.77213	Sterimol/B2: 2.86265	Sterimol/B3: 4.58532
Sterimol/B4: 4.74653	Sterimol/L: 11.9664

Surface and Volume Properties
Accessible surface: 398.306	Positive charged surface: 213.349	Negative charged surface: 179.421	Volume: 200.25
Hydrophobic surface: 304.39	Hydrophilic surface: 93.916

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:

MMs00088691
ASINEX-ZINC00190847