MMsINC Database Search


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

MMsINC code: MMs02610944

Type: Neutral
Formula: C₂₃H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NC(C)c2ccccc2)c1)-c1ncccc1

InChI:

InChI=1/C23H19FN4/c1-16(17-9-3-2-4-10-17)26-22-15-21(18-11-5-6-12-19(18)24)27-23(28-22)20-13-7-8-14-25-20/h2-16H,1H3,(H,26,27,28)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9181 kcal/mol

Physical Properties
Molecular Weight: 370.431 g/mol	logS: -6.57705	SlogP: 5.6133	Reactive groups: 0

Topological Properties
Globularity: 0.0464408	Sterimol/B1: 2.12444	Sterimol/B2: 5.23329	Sterimol/B3: 6.69839
Sterimol/B4: 8.04328	Sterimol/L: 16.438

Surface and Volume Properties
Accessible surface: 648.794	Positive charged surface: 375.337	Negative charged surface: 268.586	Volume: 360.25
Hydrophobic surface: 572.907	Hydrophilic surface: 75.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.