MMsINC Database Search


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MMsINC code: MMs02082219

Type: Neutral
Formula: C₁₂H₁₀ClFN₆

SMILES:

Clc1cc(Nc2ncnc3n(nnc23)CC)ccc1F

InChI:

InChI=1/C12H10ClFN6/c1-2-20-12-10(18-19-20)11(15-6-16-12)17-7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3941 kcal/mol

Physical Properties
Molecular Weight: 292.705 g/mol	logS: -4.00609	SlogP: 3.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0326561	Sterimol/B1: 2.30107	Sterimol/B2: 3.8493	Sterimol/B3: 4.35737
Sterimol/B4: 4.54891	Sterimol/L: 15.6114

Surface and Volume Properties
Accessible surface: 487.151	Positive charged surface: 263.853	Negative charged surface: 223.298	Volume: 244.5
Hydrophobic surface: 344.972	Hydrophilic surface: 142.179

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.