MMsINC Database Search


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MMsINC code: MMs01660224

Type: Neutral
Formula: C₂₃H₁₇FN₄O₂

SMILES:

Fc1ccccc1\C=N\NC(=O)C1=NN(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H17FN4O2/c24-20-13-7-4-10-17(20)14-25-26-22(29)21-18-11-5-6-12-19(18)23(30)28(27-21)15-16-8-2-1-3-9-16/h1-14H,15H2,(H,26,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.014 kcal/mol

Physical Properties
Molecular Weight: 400.413 g/mol	logS: -6.32805	SlogP: 3.6025	Reactive groups: 0

Topological Properties
Globularity: 0.0460746	Sterimol/B1: 2.15281	Sterimol/B2: 2.29794	Sterimol/B3: 5.31842
Sterimol/B4: 11.0036	Sterimol/L: 17.7447

Surface and Volume Properties
Accessible surface: 673.631	Positive charged surface: 376.349	Negative charged surface: 297.282	Volume: 367.875
Hydrophobic surface: 563.65	Hydrophilic surface: 109.981

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.