MMsINC Database Search


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MMsINC code: MMs00769889

Type: Neutral
Formula: C₂₂H₁₆FN₃O₂

SMILES:

Fc1ccccc1-c1nc(Oc2cc(NC(=O)C)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H16FN3O2/c1-14(27)24-15-7-6-8-16(13-15)28-22-18-10-3-5-12-20(18)25-21(26-22)17-9-2-4-11-19(17)23/h2-13H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8346 kcal/mol

Physical Properties
Molecular Weight: 373.387 g/mol	logS: -7.41848	SlogP: 5.1866	Reactive groups: 0

Topological Properties
Globularity: 0.137083	Sterimol/B1: 2.2547	Sterimol/B2: 6.4358	Sterimol/B3: 6.89883
Sterimol/B4: 7.69829	Sterimol/L: 14.8426

Surface and Volume Properties
Accessible surface: 630.67	Positive charged surface: 351.555	Negative charged surface: 267.952	Volume: 345.375
Hydrophobic surface: 551.212	Hydrophilic surface: 79.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.