MMsINC Database Search


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MMsINC code: MMs01436178

Type: Neutral
Formula: C₁₉H₁₁ClFN₃O

SMILES:

Clc1cc(F)ccc1Oc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C19H11ClFN3O/c20-15-10-13(21)7-8-17(15)25-19-14-5-1-2-6-16(14)23-18(24-19)12-4-3-9-22-11-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7906 kcal/mol

Physical Properties
Molecular Weight: 351.768 g/mol	logS: -6.68518	SlogP: 5.2766	Reactive groups: 0

Topological Properties
Globularity: 0.0841656	Sterimol/B1: 3.05412	Sterimol/B2: 3.64169	Sterimol/B3: 4.70392
Sterimol/B4: 8.62946	Sterimol/L: 14.1605

Surface and Volume Properties
Accessible surface: 556.378	Positive charged surface: 287.679	Negative charged surface: 259.182	Volume: 307.875
Hydrophobic surface: 513.38	Hydrophilic surface: 42.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.