MMsINC Database Search


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MMsINC code: MMs01619083

Type: Neutral
Formula: C₁₈H₁₃F₃N₄O₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)C1=NN(C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H13F3N4O3/c1-25-18(28)10-5-3-2-4-9(10)16(24-25)17(27)22-8-13(26)23-12-7-6-11(19)14(20)15(12)21/h2-7H,8H2,1H3,(H,22,27)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.503 kcal/mol

Physical Properties
Molecular Weight: 390.321 g/mol	logS: -5.1394	SlogP: 1.6485	Reactive groups: 0

Topological Properties
Globularity: 0.0111734	Sterimol/B1: 2.02502	Sterimol/B2: 2.49925	Sterimol/B3: 2.96103
Sterimol/B4: 8.40746	Sterimol/L: 18.7338

Surface and Volume Properties
Accessible surface: 611.261	Positive charged surface: 346.193	Negative charged surface: 265.067	Volume: 317.375
Hydrophobic surface: 474.202	Hydrophilic surface: 137.059

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.