MMsINC Database Search


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

MMsINC code: MMs02614532

Type: Neutral
Formula: C₁₈H₁₄FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCC#N)c1)-c1cccnc1

InChI:

InChI=1/C18H14FN5/c19-15-6-4-13(5-7-15)16-11-17(22-10-2-8-20)24-18(23-16)14-3-1-9-21-12-14/h1,3-7,9,11-12H,2,10H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.762 kcal/mol

Physical Properties
Molecular Weight: 319.343 g/mol	logS: -4.77243	SlogP: 3.67028	Reactive groups: 0

Topological Properties
Globularity: 0.00797896	Sterimol/B1: 2.37412	Sterimol/B2: 2.37621	Sterimol/B3: 3.9184
Sterimol/B4: 9.56878	Sterimol/L: 16.2599

Surface and Volume Properties
Accessible surface: 577.43	Positive charged surface: 337.254	Negative charged surface: 229.105	Volume: 302.375
Hydrophobic surface: 421.619	Hydrophilic surface: 155.811

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.