MMsINC Database Search


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MMsINC code: MMs02812220

Type: Neutral
Formula: C₂₁H₁₆F₂N₂O₄

SMILES:

Fc1cc2c(nc3C=4N(Cc3c2)C(=O)C2=C(C=4)C(O)(CC(OC2)=O)CC)cc1F

InChI:

InChI=1/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.499 kcal/mol

Physical Properties
Molecular Weight: 398.365 g/mol	logS: -4.88942	SlogP: 2.8607	Reactive groups: 0

Topological Properties
Globularity: 0.0653737	Sterimol/B1: 2.25874	Sterimol/B2: 4.1662	Sterimol/B3: 5.39739
Sterimol/B4: 5.96011	Sterimol/L: 17.1799

Surface and Volume Properties
Accessible surface: 575.995	Positive charged surface: 318.367	Negative charged surface: 251.646	Volume: 331.75
Hydrophobic surface: 388.935	Hydrophilic surface: 187.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.