MMsINC Database Search


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MMsINC code: MMs00569893

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₂

SMILES:

Fc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(F)cc1)CCC2

InChI:

InChI=1/C20H17F2N3O2/c21-13-4-2-12(3-5-13)17-16-18(24-11-1-10-23(17)24)20(27)25(19(16)26)15-8-6-14(22)7-9-15/h2-9,16-18H,1,10-11H2/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.778 kcal/mol

Physical Properties
Molecular Weight: 369.371 g/mol	logS: -4.06474	SlogP: 2.5959	Reactive groups: 0

Topological Properties
Globularity: 0.0952474	Sterimol/B1: 3.21991	Sterimol/B2: 3.99255	Sterimol/B3: 4.58637
Sterimol/B4: 7.00007	Sterimol/L: 15.0727

Surface and Volume Properties
Accessible surface: 554.146	Positive charged surface: 306.21	Negative charged surface: 247.936	Volume: 318.75
Hydrophobic surface: 487.038	Hydrophilic surface: 67.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.