MMsINC Database Search


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MMsINC code: MMs02005161

Type: Neutral
Formula: C₂₂H₁₄FN₃O

SMILES:

Fc1ccccc1\N=C/1\Oc2c(C=C\1c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H14FN3O/c23-16-8-2-3-9-17(16)26-22-15(13-14-7-1-6-12-20(14)27-22)21-24-18-10-4-5-11-19(18)25-21/h1-13H,(H,24,25)/b26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.699 kcal/mol

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

Topological Properties
Globularity: 0.00687343	Sterimol/B1: 2.43857	Sterimol/B2: 2.45677	Sterimol/B3: 2.71128
Sterimol/B4: 11.0019	Sterimol/L: 15.6487

Surface and Volume Properties
Accessible surface: 589.877	Positive charged surface: 314.321	Negative charged surface: 275.556	Volume: 329
Hydrophobic surface: 542.104	Hydrophilic surface: 47.773

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.