MMsINC Database Search


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MMsINC code: MMs00246710

Type: Neutral
Formula: C₂₂H₁₇FN₆O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C22H17FN6O2/c23-18-12-6-4-10-16(18)22(31)25-19-13-7-5-11-17(19)21-26-28-29(27-21)14-20(30)24-15-8-2-1-3-9-15/h1-13H,14H2,(H,24,30)(H,25,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.423 kcal/mol

Physical Properties
Molecular Weight: 416.416 g/mol	logS: -6.17653	SlogP: 3.6366	Reactive groups: 0

Topological Properties
Globularity: 0.0783003	Sterimol/B1: 2.27854	Sterimol/B2: 4.85444	Sterimol/B3: 6.21252
Sterimol/B4: 8.57438	Sterimol/L: 18.7452

Surface and Volume Properties
Accessible surface: 690.462	Positive charged surface: 371.78	Negative charged surface: 318.682	Volume: 371.125
Hydrophobic surface: 572.331	Hydrophilic surface: 118.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.