MMsINC Database Search


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

MMsINC code: MMs00617267

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C1NC(CC1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H14N2O2/c18-14-9-8-13(16-14)15(19)17-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2,(H,16,18)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4489 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.86995	SlogP: 2.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0534483	Sterimol/B1: 3.25885	Sterimol/B2: 3.40811	Sterimol/B3: 3.55939
Sterimol/B4: 6.33995	Sterimol/L: 14.5673

Surface and Volume Properties
Accessible surface: 479.056	Positive charged surface: 269.774	Negative charged surface: 198.211	Volume: 243
Hydrophobic surface: 369.871	Hydrophilic surface: 109.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.