MMsINC Database Search


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MMsINC code: MMs00584628

Type: Neutral
Formula: C₂₁H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)C(Oc1ccccc1-c1nc2c(nc1)cccc2)=O

InChI:

InChI=1/C21H13FN2O2/c22-15-11-9-14(10-12-15)21(25)26-20-8-4-1-5-16(20)19-13-23-17-6-2-3-7-18(17)24-19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.558 kcal/mol

Physical Properties
Molecular Weight: 344.345 g/mol	logS: -5.4883	SlogP: 4.6551	Reactive groups: 0

Topological Properties
Globularity: 0.087151	Sterimol/B1: 3.65477	Sterimol/B2: 3.84639	Sterimol/B3: 3.90132
Sterimol/B4: 7.83971	Sterimol/L: 14.3062

Surface and Volume Properties
Accessible surface: 554.193	Positive charged surface: 289.565	Negative charged surface: 261.012	Volume: 315.75
Hydrophobic surface: 495.57	Hydrophilic surface: 58.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.