MMsINC Database Search


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

MMsINC code: MMs03540320

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

Oc1cc2c([nH]cc2C(O)CN)cc1

InChI:

InChI=1/C10H12N2O2/c11-4-10(14)8-5-12-9-2-1-6(13)3-7(8)9/h1-3,5,10,12-14H,4,11H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.466 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -0.77521	SlogP: 0.9611	Reactive groups: 0

Topological Properties
Globularity: 0.0623776	Sterimol/B1: 2.74585	Sterimol/B2: 3.03592	Sterimol/B3: 4.13075
Sterimol/B4: 4.88508	Sterimol/L: 11.6511

Surface and Volume Properties
Accessible surface: 391.704	Positive charged surface: 250.505	Negative charged surface: 136.477	Volume: 183.5
Hydrophobic surface: 186.634	Hydrophilic surface: 205.07

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.