MMsINC Database Search


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

MMsINC code: MMs02614588

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(NCCCO)c1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9154 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.51237	SlogP: 3.139	Reactive groups: 0

Topological Properties
Globularity: 0.00926415	Sterimol/B1: 2.37465	Sterimol/B2: 2.37627	Sterimol/B3: 3.1828
Sterimol/B4: 11.1308	Sterimol/L: 16.5709

Surface and Volume Properties
Accessible surface: 586.096	Positive charged surface: 385.967	Negative charged surface: 189.057	Volume: 307
Hydrophobic surface: 459.889	Hydrophilic surface: 126.207

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.