MMsINC Database Search


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MMsINC code: MMs01028757

Type: Neutral
Formula: C₂₃H₁₅ClFN₃O

SMILES:

Clc1cc(Nc2nc(c3c(n2)-c2c(OC3)cccc2)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C23H15ClFN3O/c24-15-4-3-5-17(12-15)26-23-27-21(14-8-10-16(25)11-9-14)19-13-29-20-7-2-1-6-18(20)22(19)28-23/h1-12H,13H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5629 kcal/mol

Physical Properties
Molecular Weight: 403.844 g/mol	logS: -8.50221	SlogP: 6.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0433515	Sterimol/B1: 3.07433	Sterimol/B2: 3.10985	Sterimol/B3: 3.75827
Sterimol/B4: 9.9054	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 616.437	Positive charged surface: 304.407	Negative charged surface: 305.483	Volume: 358.5
Hydrophobic surface: 542.081	Hydrophilic surface: 74.356

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: 0

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Ions/Tautomers related molecules: no related molecules available.