MMsINC Database Search


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

MMsINC code: MMs00130842

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1cc(NC(=O)C2=CN(c3nc(ccc3C2=O)C)CC)ccc1

InChI:

InChI=1/C18H16FN3O2/c1-3-22-10-15(16(23)14-8-7-11(2)20-17(14)22)18(24)21-13-6-4-5-12(19)9-13/h4-10H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2148 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.03333	SlogP: 3.07432	Reactive groups: 1

Topological Properties
Globularity: 0.0276985	Sterimol/B1: 2.04806	Sterimol/B2: 2.38177	Sterimol/B3: 3.98937
Sterimol/B4: 7.79203	Sterimol/L: 17.1868

Surface and Volume Properties
Accessible surface: 568.399	Positive charged surface: 335.074	Negative charged surface: 233.325	Volume: 303.5
Hydrophobic surface: 464.554	Hydrophilic surface: 103.845

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.