MMsINC Database Search


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

MMsINC code: MMs02874125

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(CNc1ccccc1-c1ccccc1C(=O)NO)C

InChI:

InChI=1/C15H16N2O3/c1-20-10-16-14-9-5-4-7-12(14)11-6-2-3-8-13(11)15(18)17-19/h2-9,16,19H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.629 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.51137	SlogP: 2.4884	Reactive groups: 0

Topological Properties
Globularity: 0.318262	Sterimol/B1: 2.29927	Sterimol/B2: 3.26245	Sterimol/B3: 5.04317
Sterimol/B4: 8.65738	Sterimol/L: 10.8671

Surface and Volume Properties
Accessible surface: 476.396	Positive charged surface: 313.201	Negative charged surface: 161.534	Volume: 260
Hydrophobic surface: 364.052	Hydrophilic surface: 112.344

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: no related molecules available.