MMsINC Database Search


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

MMsINC code: MMs01365503

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1NC(=O)c2c1c(NC(=O)c1cc(cc(c1)C)C)ccc2

InChI:

InChI=1/C17H14N2O3/c1-9-6-10(2)8-11(7-9)15(20)18-13-5-3-4-12-14(13)17(22)19-16(12)21/h3-8H,1-2H3,(H,18,20)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0174 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.95855	SlogP: 2.43934	Reactive groups: 0

Topological Properties
Globularity: 0.0278544	Sterimol/B1: 2.06706	Sterimol/B2: 2.18723	Sterimol/B3: 3.40827
Sterimol/B4: 7.50182	Sterimol/L: 15.5431

Surface and Volume Properties
Accessible surface: 517.761	Positive charged surface: 292.891	Negative charged surface: 224.87	Volume: 272.5
Hydrophobic surface: 358.423	Hydrophilic surface: 159.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.