MMsINC Database Search


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MMsINC code: MMs00157366

Type: Neutral
Formula: C₁₉H₁₀Cl₂F₃N₅O

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1nc2n(n1)C(=CC(=N2)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C19H10Cl2F3N5O/c20-11-6-7-13(12(21)8-11)25-17(30)16-27-18-26-14(10-4-2-1-3-5-10)9-15(19(22,23)24)29(18)28-16/h1-9H,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.326 kcal/mol

Physical Properties
Molecular Weight: 452.223 g/mol	logS: -7.77626	SlogP: 5.7947	Reactive groups: 0

Topological Properties
Globularity: 0.00949715	Sterimol/B1: 2.57274	Sterimol/B2: 3.23868	Sterimol/B3: 3.30654
Sterimol/B4: 7.79812	Sterimol/L: 20.5299

Surface and Volume Properties
Accessible surface: 656.555	Positive charged surface: 223.959	Negative charged surface: 432.596	Volume: 351.5
Hydrophobic surface: 449.141	Hydrophilic surface: 207.414

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

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Ions/Tautomers related molecules: no related molecules available.