MMsINC Database Search


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

MMsINC code: MMs01014878

Type: Neutral
Formula: C₁₉H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C19H16FN3O2/c20-13-5-3-4-12(10-13)18(24)21-14-7-8-16-15(11-14)19(25)23-9-2-1-6-17(23)22-16/h3-5,7-8,10-11H,1-2,6,9H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2576 kcal/mol

Physical Properties
Molecular Weight: 337.354 g/mol	logS: -4.78473	SlogP: 3.7477	Reactive groups: 0

Topological Properties
Globularity: 0.017231	Sterimol/B1: 2.40725	Sterimol/B2: 2.48784	Sterimol/B3: 3.45536
Sterimol/B4: 6.80809	Sterimol/L: 18.4459

Surface and Volume Properties
Accessible surface: 567.33	Positive charged surface: 338.937	Negative charged surface: 228.394	Volume: 305.5
Hydrophobic surface: 478.326	Hydrophilic surface: 89.004

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.