MMsINC Database Search


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MMsINC code: MMs00554491

Type: Neutral
Formula: C₂₄H₁₅FN₄O

SMILES:

Fc1ccccc1CN1c2c(cccc2)\C(=C(\C#N)/c2[nH]c3c(n2)cccc3)\C1=O

InChI:

InChI=1/C24H15FN4O/c25-18-9-3-1-7-15(18)14-29-21-12-6-2-8-16(21)22(24(29)30)17(13-26)23-27-19-10-4-5-11-20(19)28-23/h1-12H,14H2,(H,27,28)/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.846 kcal/mol

Physical Properties
Molecular Weight: 394.409 g/mol	logS: -6.58805	SlogP: 4.94958	Reactive groups: 0

Topological Properties
Globularity: 0.0645546	Sterimol/B1: 2.86889	Sterimol/B2: 3.08405	Sterimol/B3: 4.63958
Sterimol/B4: 9.06238	Sterimol/L: 16.0141

Surface and Volume Properties
Accessible surface: 616.622	Positive charged surface: 332.364	Negative charged surface: 284.258	Volume: 364.75
Hydrophobic surface: 511.991	Hydrophilic surface: 104.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.