MMsINC Database Search


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

MMsINC code: MMs01581961

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)c1cc2c(cc(cc2)\C=C(\C(=O)N)/C#N)cc1

InChI:

InChI=1/C15H12N2O2/c1-19-14-5-4-11-6-10(2-3-12(11)8-14)7-13(9-16)15(17)18/h2-8H,1H3,(H2,17,18)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9806 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.45804	SlogP: 2.24068	Reactive groups: 1

Topological Properties
Globularity: 0.0156488	Sterimol/B1: 2.4972	Sterimol/B2: 3.08407	Sterimol/B3: 3.16527
Sterimol/B4: 5.77834	Sterimol/L: 16.0216

Surface and Volume Properties
Accessible surface: 471.672	Positive charged surface: 275.944	Negative charged surface: 184.648	Volume: 242.375
Hydrophobic surface: 305.74	Hydrophilic surface: 165.932

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.