MMsINC Database Search


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

MMsINC code: MMs02475436

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C/1N\C(=C/C=C\c2ccccc2)\C(=O)N\C\1=C\C

InChI:

InChI=1/C15H14N2O2/c1-2-12-14(18)17-13(15(19)16-12)10-6-9-11-7-4-3-5-8-11/h2-10H,1H3,(H,16,19)(H,17,18)/b9-6-,12-2+,13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.006 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.82179	SlogP: 1.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0254088	Sterimol/B1: 2.68382	Sterimol/B2: 2.82046	Sterimol/B3: 2.97121
Sterimol/B4: 5.73113	Sterimol/L: 15.7323

Surface and Volume Properties
Accessible surface: 481.021	Positive charged surface: 279.376	Negative charged surface: 201.645	Volume: 246
Hydrophobic surface: 349.124	Hydrophilic surface: 131.897

Pharmacophoric Properties
Hydrogen bond donors: 2	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.