MMsINC Database Search


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

MMsINC code: MMs02610216

Type: Neutral
Formula: C₂₂H₁₈FN₅

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCc2ccncc2)c1)C

InChI:

InChI=1/C22H18FN5/c1-15-27-21(11-22(28-15)26-12-16-6-8-24-9-7-16)19-10-18(13-25-14-19)17-2-4-20(23)5-3-17/h2-11,13-14H,12H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0159 kcal/mol

Physical Properties
Molecular Weight: 371.419 g/mol	logS: -4.75591	SlogP: 4.92662	Reactive groups: 0

Topological Properties
Globularity: 0.0237386	Sterimol/B1: 2.05519	Sterimol/B2: 3.61901	Sterimol/B3: 3.62575
Sterimol/B4: 8.85834	Sterimol/L: 20.4876

Surface and Volume Properties
Accessible surface: 656.272	Positive charged surface: 408.091	Negative charged surface: 231.968	Volume: 356.75
Hydrophobic surface: 556.906	Hydrophilic surface: 99.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.