MMsINC Database Search


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

MMsINC code: MMs03241748

Type: Neutral
Formula: C₁₇H₁₁FN₄

SMILES:

Fc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccncc1

InChI:

InChI=1/C17H11FN4/c18-13-3-1-11(2-4-13)14-9-16(12-5-7-21-8-6-12)22-17(20)15(14)10-19/h1-9H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6341 kcal/mol

Physical Properties
Molecular Weight: 290.301 g/mol	logS: -4.36821	SlogP: 3.40358	Reactive groups: 0

Topological Properties
Globularity: 0.0368888	Sterimol/B1: 2.19174	Sterimol/B2: 3.88724	Sterimol/B3: 5.15654
Sterimol/B4: 5.6	Sterimol/L: 14.9545

Surface and Volume Properties
Accessible surface: 509.863	Positive charged surface: 294.166	Negative charged surface: 205.54	Volume: 269.375
Hydrophobic surface: 357.413	Hydrophilic surface: 152.45

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.