MMsINC Database Search


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

MMsINC code: MMs02114217

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C(=O)C=1C=Cc2nc(cn2C=1)-c1ccccc1)C

InChI:

InChI=1/C15H12N2O2/c1-19-15(18)12-7-8-14-16-13(10-17(14)9-12)11-5-3-2-4-6-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2501 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.42866	SlogP: 2.5908	Reactive groups: 0

Topological Properties
Globularity: 0.00283434	Sterimol/B1: 2.375	Sterimol/B2: 2.37539	Sterimol/B3: 3.48881
Sterimol/B4: 4.89986	Sterimol/L: 17.2949

Surface and Volume Properties
Accessible surface: 487.529	Positive charged surface: 291.682	Negative charged surface: 195.846	Volume: 243.875
Hydrophobic surface: 417.172	Hydrophilic surface: 70.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.