MMsINC Database Search


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

MMsINC code: MMs00256384

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1NC(=O)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16FN3O2/c19-14-6-2-4-8-16(14)22-18(24)17(23)20-10-9-12-11-21-15-7-3-1-5-13(12)15/h1-8,11,21H,9-10H2,(H,20,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.725 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.17379	SlogP: 2.60437	Reactive groups: 0

Topological Properties
Globularity: 0.0413231	Sterimol/B1: 2.55655	Sterimol/B2: 3.40283	Sterimol/B3: 3.84329
Sterimol/B4: 6.70192	Sterimol/L: 19.2033

Surface and Volume Properties
Accessible surface: 589.733	Positive charged surface: 332.245	Negative charged surface: 252.769	Volume: 300.875
Hydrophobic surface: 447.636	Hydrophilic surface: 142.097

Pharmacophoric Properties
Hydrogen bond donors: 3	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.