MMsINC Database Search


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MMsINC code: MMs03083764

Type: Neutral
Formula: C₂₀H₁₂FN₃O

SMILES:

Fc1ccccc1-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H12FN3O/c21-16-6-2-1-5-15(16)19-10-9-14(25-19)11-13(12-22)20-23-17-7-3-4-8-18(17)24-20/h1-11H,(H,23,24)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0725 kcal/mol

Physical Properties
Molecular Weight: 329.334 g/mol	logS: -6.71237	SlogP: 5.02618	Reactive groups: 0

Topological Properties
Globularity: 0.159386	Sterimol/B1: 2.87771	Sterimol/B2: 4.80202	Sterimol/B3: 5.69467
Sterimol/B4: 6.393	Sterimol/L: 13.9844

Surface and Volume Properties
Accessible surface: 550.705	Positive charged surface: 283.819	Negative charged surface: 266.886	Volume: 306.125
Hydrophobic surface: 452.04	Hydrophilic surface: 98.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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.