MMsINC Database Search


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

MMsINC code: MMs01703245

Type: Neutral
Formula: C₁₃H₉ClFN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)COc1cc(F)ccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9ClFN3O4/c14-8-1-4-12(16-6-8)17-13(19)7-22-11-5-9(15)2-3-10(11)18(20)21/h1-6H,7H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6581 kcal/mol

Physical Properties
Molecular Weight: 325.683 g/mol	logS: -4.30431	SlogP: 2.7998	Reactive groups: 0

Topological Properties
Globularity: 0.00341303	Sterimol/B1: 2.24795	Sterimol/B2: 2.5015	Sterimol/B3: 3.78271
Sterimol/B4: 5.79121	Sterimol/L: 17.3424

Surface and Volume Properties
Accessible surface: 521.854	Positive charged surface: 243.441	Negative charged surface: 278.413	Volume: 256.25
Hydrophobic surface: 383.245	Hydrophilic surface: 138.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.