MMsINC Database Search


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

MMsINC code: MMs03842889

Type: Neutral
Formula: C₁₈H₁₂FN₅O₂

SMILES:

Fc1ccc(cc1)C1=NC(=O)C2=NC(=O)N(C(N)=C2N1)c1ccccc1

InChI:

InChI=1/C18H12FN5O2/c19-11-8-6-10(7-9-11)16-21-13-14(17(25)23-16)22-18(26)24(15(13)20)12-4-2-1-3-5-12/h1-9H,20H2,(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.769 kcal/mol

Physical Properties
Molecular Weight: 349.325 g/mol	logS: -5.36251	SlogP: 1.9111	Reactive groups: 0

Topological Properties
Globularity: 0.037264	Sterimol/B1: 3.49382	Sterimol/B2: 3.62096	Sterimol/B3: 3.62528
Sterimol/B4: 6.92281	Sterimol/L: 17.2162

Surface and Volume Properties
Accessible surface: 560.88	Positive charged surface: 283.489	Negative charged surface: 277.391	Volume: 301.125
Hydrophobic surface: 373.018	Hydrophilic surface: 187.862

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.