MMsINC Database Search


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

MMsINC code: MMs01299947

Type: Neutral
Formula: C₁₃H₉F₃N₄O₅

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9F3N4O5/c14-13(15,16)8-1-3-11(22)19(6-8)7-10(21)18-17-5-9-2-4-12(25-9)20(23)24/h1-6H,7H2,(H,18,21)/b17-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.532 kcal/mol

Physical Properties
Molecular Weight: 358.232 g/mol	logS: -4.7097	SlogP: 1.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0659777	Sterimol/B1: 3.47245	Sterimol/B2: 4.45898	Sterimol/B3: 4.77797
Sterimol/B4: 5.13511	Sterimol/L: 17.2734

Surface and Volume Properties
Accessible surface: 567.958	Positive charged surface: 222.874	Negative charged surface: 345.084	Volume: 270.875
Hydrophobic surface: 226.892	Hydrophilic surface: 341.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.