MMsINC Database Search


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

MMsINC code: MMs01226484

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)c1ccccc1\N=C\1/c2c(NC/1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.583 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.00973	SlogP: 2.7681	Reactive groups: 0

Topological Properties
Globularity: 0.145295	Sterimol/B1: 2.26985	Sterimol/B2: 3.67827	Sterimol/B3: 4.9107
Sterimol/B4: 5.9011	Sterimol/L: 12.5704

Surface and Volume Properties
Accessible surface: 461.915	Positive charged surface: 290.729	Negative charged surface: 171.187	Volume: 240.375
Hydrophobic surface: 354.182	Hydrophilic surface: 107.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.