MMsINC Database Search


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MMsINC code: MMs03083830

Type: Neutral
Formula: C₂₂H₁₄FN₃O

SMILES:

Fc1ccc(\N=C/2\Oc3c(C=C\2c2[nH]c4c(n2)cccc4)cccc3)cc1

InChI:

InChI=1/C22H14FN3O/c23-15-9-11-16(12-10-15)24-22-17(13-14-5-1-4-8-20(14)27-22)21-25-18-6-2-3-7-19(18)26-21/h1-13H,(H,25,26)/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6689 kcal/mol

Physical Properties
Molecular Weight: 355.372 g/mol	logS: -7.01362	SlogP: 5.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0439668	Sterimol/B1: 2.46718	Sterimol/B2: 3.31295	Sterimol/B3: 3.81689
Sterimol/B4: 10.5283	Sterimol/L: 15.5002

Surface and Volume Properties
Accessible surface: 612.349	Positive charged surface: 327.871	Negative charged surface: 284.479	Volume: 330.875
Hydrophobic surface: 570.762	Hydrophilic surface: 41.587

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: 0

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Ions/Tautomers related molecules: no related molecules available.