MMsINC Database Search


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

MMsINC code: MMs00795788

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(C(O\N=C(/N)\c1ccccc1)=O)C)c1ccccc1C

InChI:

InChI=1/C17H18N2O3/c1-12-8-6-7-11-15(12)21-13(2)17(20)22-19-16(18)14-9-4-3-5-10-14/h3-11,13H,1-2H3,(H2,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.845 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.49273	SlogP: 2.62602	Reactive groups: 0

Topological Properties
Globularity: 0.0282683	Sterimol/B1: 2.15804	Sterimol/B2: 3.29215	Sterimol/B3: 3.73346
Sterimol/B4: 6.62059	Sterimol/L: 18.0351

Surface and Volume Properties
Accessible surface: 574.049	Positive charged surface: 334.723	Negative charged surface: 239.325	Volume: 292.75
Hydrophobic surface: 451.821	Hydrophilic surface: 122.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.