MMsINC Database Search


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

MMsINC code: MMs02614525

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCCO)c1)-c1ncccc1

InChI:

InChI=1/C18H17FN4O/c19-14-7-5-13(6-8-14)16-12-17(21-10-3-11-24)23-18(22-16)15-4-1-2-9-20-15/h1-2,4-9,12,24H,3,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9233 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.48117	SlogP: 3.139	Reactive groups: 0

Topological Properties
Globularity: 0.00896804	Sterimol/B1: 2.37518	Sterimol/B2: 2.37567	Sterimol/B3: 2.56386
Sterimol/B4: 11.9289	Sterimol/L: 16.6203

Surface and Volume Properties
Accessible surface: 596.04	Positive charged surface: 375.412	Negative charged surface: 215.092	Volume: 307
Hydrophobic surface: 469.816	Hydrophilic surface: 126.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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.