MMsINC Database Search


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

MMsINC code: MMs00405367

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1cc(C)c(NCc2cccnc2)cc1

InChI:

InChI=1/C14H14N2O2/c1-10-7-12(14(17)18)4-5-13(10)16-9-11-3-2-6-15-8-11/h2-8,16H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4868 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.82097	SlogP: 2.96672	Reactive groups: 0

Topological Properties
Globularity: 0.0541557	Sterimol/B1: 2.18789	Sterimol/B2: 3.53074	Sterimol/B3: 3.70745
Sterimol/B4: 6.36059	Sterimol/L: 15.8737

Surface and Volume Properties
Accessible surface: 477.522	Positive charged surface: 310.117	Negative charged surface: 167.406	Volume: 240.125
Hydrophobic surface: 355.718	Hydrophilic surface: 121.804

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00405368
ASINEX-ZINC04935119