MMsINC Database Search


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MMsINC code: MMs00246706

Type: Neutral
Formula: C₂₂H₁₇FN₆O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C22H17FN6O2/c23-16-12-10-15(11-13-16)22(31)25-19-9-5-4-8-18(19)21-26-28-29(27-21)14-20(30)24-17-6-2-1-3-7-17/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)=119.244 kcal/mol

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

Topological Properties
Globularity: 0.0775887	Sterimol/B1: 2.2856	Sterimol/B2: 5.0779	Sterimol/B3: 6.20597
Sterimol/B4: 8.59948	Sterimol/L: 18.7566

Surface and Volume Properties
Accessible surface: 692.544	Positive charged surface: 364.863	Negative charged surface: 327.68	Volume: 371.625
Hydrophobic surface: 571.612	Hydrophilic surface: 120.932

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.