MMsINC Database Search


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MMsINC code: MMs02733058

Type: Neutral
Formula: C₂₂H₁₄FN₇

SMILES:

Fc1ccccc1-c1nc(ncc1-c1nnnn1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C22H14FN7/c23-19-9-5-4-8-17(19)20-18(14-25-21(26-20)15-10-12-24-13-11-15)22-27-28-29-30(22)16-6-2-1-3-7-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.289 kcal/mol

Physical Properties
Molecular Weight: 395.401 g/mol	logS: -6.75953	SlogP: 3.9874	Reactive groups: 0

Topological Properties
Globularity: 0.10609	Sterimol/B1: 2.42687	Sterimol/B2: 2.74791	Sterimol/B3: 4.80447
Sterimol/B4: 11.0647	Sterimol/L: 14.4476

Surface and Volume Properties
Accessible surface: 620.427	Positive charged surface: 332.665	Negative charged surface: 251.16	Volume: 359.125
Hydrophobic surface: 550.677	Hydrophilic surface: 69.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.