MMsINC Database Search


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MMsINC code: MMs00432295

Type: Neutral
Formula: C₂₂H₁₆FN₅

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)N\N=C/c1ccncc1

InChI:

InChI=1/C22H16FN5/c23-19-8-6-18(7-9-19)21-14-20(17-4-2-1-3-5-17)26-22(27-21)28-25-15-16-10-12-24-13-11-16/h1-15H,(H,26,27,28)/b25-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.168 kcal/mol

Physical Properties
Molecular Weight: 369.403 g/mol	logS: -6.33871	SlogP: 4.7907	Reactive groups: 0

Topological Properties
Globularity: 0.0160865	Sterimol/B1: 2.72169	Sterimol/B2: 2.79329	Sterimol/B3: 2.93131
Sterimol/B4: 12.4674	Sterimol/L: 16.6662

Surface and Volume Properties
Accessible surface: 637.865	Positive charged surface: 369.14	Negative charged surface: 259.269	Volume: 348.5
Hydrophobic surface: 544.9	Hydrophilic surface: 92.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.