MMsINC Database Search


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MMsINC code: MMs00163266

Type: Neutral
Formula: C₂₃H₁₄FN₃O₃

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C23H14FN3O3/c24-14-9-11-15(12-10-14)27-20(25-19-8-4-3-7-18(19)23(27)30)13-26-21(28)16-5-1-2-6-17(16)22(26)29/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8125 kcal/mol

Physical Properties
Molecular Weight: 399.381 g/mol	logS: -6.54849	SlogP: 3.8123	Reactive groups: 0

Topological Properties
Globularity: 0.11567	Sterimol/B1: 2.49708	Sterimol/B2: 3.90162	Sterimol/B3: 4.15683
Sterimol/B4: 10.7549	Sterimol/L: 15.1113

Surface and Volume Properties
Accessible surface: 623.111	Positive charged surface: 310.007	Negative charged surface: 313.104	Volume: 352.875
Hydrophobic surface: 511.6	Hydrophilic surface: 111.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.