MMsINC Database Search


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MMsINC code: MMs01788321

Type: Neutral
Formula: C₂₅H₁₇F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C25H17F2N3O/c26-17-9-5-15(6-10-17)14-28-25(31)22-13-20-19-3-1-2-4-21(19)29-24(20)23(30-22)16-7-11-18(27)12-8-16/h1-13,29H,14H2,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.412 kcal/mol

Physical Properties
Molecular Weight: 413.427 g/mol	logS: -7.31541	SlogP: 5.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0380924	Sterimol/B1: 2.48537	Sterimol/B2: 3.47853	Sterimol/B3: 3.77824
Sterimol/B4: 10.4792	Sterimol/L: 18.788

Surface and Volume Properties
Accessible surface: 684.531	Positive charged surface: 330.26	Negative charged surface: 338.788	Volume: 375.875
Hydrophobic surface: 613.579	Hydrophilic surface: 70.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.