MMsINC Database Search


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

MMsINC code: MMs02639667

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

o1c2c(nc1-c1ccccc1N)cc(cc2)C

InChI:

InChI=1/C14H12N2O/c1-9-6-7-13-12(8-9)16-14(17-13)10-4-2-3-5-11(10)15/h2-8H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7397 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.89535	SlogP: 3.38542	Reactive groups: 0

Topological Properties
Globularity: 0.031769	Sterimol/B1: 2.46636	Sterimol/B2: 3.32286	Sterimol/B3: 3.39594
Sterimol/B4: 4.81758	Sterimol/L: 14.8523

Surface and Volume Properties
Accessible surface: 442.962	Positive charged surface: 266.44	Negative charged surface: 176.521	Volume: 221
Hydrophobic surface: 360.892	Hydrophilic surface: 82.07

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