MMsINC Database Search


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

MMsINC code: MMs01725940

Type: Neutral
Formula: C₁₆H₁₂FN₃O₃

SMILES:

Fc1ccccc1C1=NCC(=O)N(c2c1cc([N+](=O)[O-])cc2)C

InChI:

InChI=1/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.858 kcal/mol

Physical Properties
Molecular Weight: 313.288 g/mol	logS: -4.88261	SlogP: 2.5477	Reactive groups: 0

Topological Properties
Globularity: 0.217131	Sterimol/B1: 2.97524	Sterimol/B2: 3.69156	Sterimol/B3: 5.21087
Sterimol/B4: 8.10878	Sterimol/L: 12.7336

Surface and Volume Properties
Accessible surface: 498.253	Positive charged surface: 261.108	Negative charged surface: 237.145	Volume: 271.5
Hydrophobic surface: 368.122	Hydrophilic surface: 130.131

Pharmacophoric Properties
Hydrogen bond donors: 0	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.