MMsINC Database Search


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MMsINC code: MMs01453492

Type: Neutral
Formula: C₂₃H₁₇FN₄O₃

SMILES:

Fc1cc(ccc1)C(=O)NNC(=O)C1=NN(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H17FN4O3/c24-17-10-6-9-16(13-17)21(29)25-26-22(30)20-18-11-4-5-12-19(18)23(31)28(27-20)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,29)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.592 kcal/mol

Physical Properties
Molecular Weight: 416.412 g/mol	logS: -6.3733	SlogP: 2.9134	Reactive groups: 0

Topological Properties
Globularity: 0.0454376	Sterimol/B1: 2.15027	Sterimol/B2: 2.29972	Sterimol/B3: 5.32524
Sterimol/B4: 10.9965	Sterimol/L: 17.7851

Surface and Volume Properties
Accessible surface: 677.073	Positive charged surface: 346.824	Negative charged surface: 330.249	Volume: 375
Hydrophobic surface: 545.965	Hydrophilic surface: 131.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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.