MMsINC Database Search


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

MMsINC code: MMs03109827

Type: Neutral
Formula: C₁₇H₁₄FN₃O

SMILES:

Fc1ccc(Nc2ncnc(c2)-c2ccccc2OC)cc1

InChI:

InChI=1/C17H14FN3O/c1-22-16-5-3-2-4-14(16)15-10-17(20-11-19-15)21-13-8-6-12(18)7-9-13/h2-11H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4651 kcal/mol

Physical Properties
Molecular Weight: 295.317 g/mol	logS: -4.95986	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0145249	Sterimol/B1: 2.36901	Sterimol/B2: 2.52727	Sterimol/B3: 3.06129
Sterimol/B4: 7.42873	Sterimol/L: 16.4591

Surface and Volume Properties
Accessible surface: 534.429	Positive charged surface: 336.806	Negative charged surface: 191.679	Volume: 277.5
Hydrophobic surface: 461.61	Hydrophilic surface: 72.819

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.