MMsINC Database Search


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

MMsINC code: MMs00555272

Type: Neutral
Formula: C₁₇H₁₅FN₄O

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nncn1C

InChI:

InChI=1/C17H15FN4O/c1-22-11-19-21-17(22)13-4-8-15(9-5-13)20-16(23)10-12-2-6-14(18)7-3-12/h2-9,11H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9016 kcal/mol

Physical Properties
Molecular Weight: 310.332 g/mol	logS: -4.88949	SlogP: 3.16157	Reactive groups: 0

Topological Properties
Globularity: 0.0545099	Sterimol/B1: 2.21363	Sterimol/B2: 2.94628	Sterimol/B3: 4.65493
Sterimol/B4: 6.90913	Sterimol/L: 16.9311

Surface and Volume Properties
Accessible surface: 550.078	Positive charged surface: 337.235	Negative charged surface: 212.843	Volume: 288.75
Hydrophobic surface: 467.258	Hydrophilic surface: 82.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.