MMsINC Database Search


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

MMsINC code: MMs00840690

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1cc(NC(=O)C2=NN(C(=O)CC2)c2ccccc2)ccc1C

InChI:

InChI=1/C18H16FN3O2/c1-12-7-8-13(11-15(12)19)20-18(24)16-9-10-17(23)22(21-16)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.332 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.38358	SlogP: 3.25562	Reactive groups: 0

Topological Properties
Globularity: 0.0444059	Sterimol/B1: 3.05426	Sterimol/B2: 3.67646	Sterimol/B3: 4.39367
Sterimol/B4: 6.21159	Sterimol/L: 16.7361

Surface and Volume Properties
Accessible surface: 571.745	Positive charged surface: 326.158	Negative charged surface: 245.587	Volume: 301.25
Hydrophobic surface: 490.885	Hydrophilic surface: 80.86

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.