MMsINC Database Search


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

MMsINC code: MMs02155108

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

o1nc(cc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C

InChI:

InChI=1/C17H17N3O4/c1-10-7-15(24-20-10)16(21)19-14(17(22)23-2)8-11-9-18-13-6-4-3-5-12(11)13/h3-7,9,14,18H,8H2,1-2H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4854 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.17111	SlogP: 1.97839	Reactive groups: 0

Topological Properties
Globularity: 0.126069	Sterimol/B1: 3.09683	Sterimol/B2: 3.33885	Sterimol/B3: 4.13148
Sterimol/B4: 9.04694	Sterimol/L: 14.6519

Surface and Volume Properties
Accessible surface: 571.181	Positive charged surface: 361.102	Negative charged surface: 207.574	Volume: 302.5
Hydrophobic surface: 438.633	Hydrophilic surface: 132.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.