MMsINC Database Search


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

MMsINC code: MMs00924279

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2c3c(CN(Cc4ncccc4)C3=O)ccc2)cc1

InChI:

InChI=1/C21H16FN3O2/c22-15-7-9-16(10-8-15)24-20(26)18-6-3-4-14-12-25(21(27)19(14)18)13-17-5-1-2-11-23-17/h1-11H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.601 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -4.47507	SlogP: 4.1618	Reactive groups: 0

Topological Properties
Globularity: 0.0570092	Sterimol/B1: 2.47549	Sterimol/B2: 2.90052	Sterimol/B3: 4.61209
Sterimol/B4: 9.30022	Sterimol/L: 16.9737

Surface and Volume Properties
Accessible surface: 609.361	Positive charged surface: 370.518	Negative charged surface: 238.843	Volume: 335
Hydrophobic surface: 539.741	Hydrophilic surface: 69.62

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.