MMsINC Database Search


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MMsINC code: MMs00902267

Type: Neutral
Formula: C₂₁H₁₅ClFN₃O

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2ccccc2F)c(OC)cc1

InChI:

InChI=1/C21H15ClFN3O/c1-27-19-11-10-13(22)12-18(19)25-21-15-7-3-5-9-17(15)24-20(26-21)14-6-2-4-8-16(14)23/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.038 kcal/mol

Physical Properties
Molecular Weight: 379.822 g/mol	logS: -7.83131	SlogP: 5.8415	Reactive groups: 0

Topological Properties
Globularity: 0.0456103	Sterimol/B1: 2.63537	Sterimol/B2: 4.07139	Sterimol/B3: 5.84369
Sterimol/B4: 7.6945	Sterimol/L: 14.9455

Surface and Volume Properties
Accessible surface: 602.421	Positive charged surface: 327.933	Negative charged surface: 266.961	Volume: 341.625
Hydrophobic surface: 562.059	Hydrophilic surface: 40.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.