MMsINC Database Search


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MMsINC code: MMs01747828

Type: Neutral
Formula: C₂₀H₁₃FN₂O₂

SMILES:

Fc1ccc(Oc2nc(nc3c2cccc3)-c2ccccc2O)cc1

InChI:

InChI=1/C20H13FN2O2/c21-13-9-11-14(12-10-13)25-20-15-5-1-3-7-17(15)22-19(23-20)16-6-2-4-8-18(16)24/h1-12,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.74 kcal/mol

Physical Properties
Molecular Weight: 332.334 g/mol	logS: -6.84708	SlogP: 4.9338	Reactive groups: 0

Topological Properties
Globularity: 0.0195757	Sterimol/B1: 2.68135	Sterimol/B2: 2.72404	Sterimol/B3: 5.1876
Sterimol/B4: 8.37935	Sterimol/L: 13.8019

Surface and Volume Properties
Accessible surface: 545.172	Positive charged surface: 280.838	Negative charged surface: 252.4	Volume: 300.625
Hydrophobic surface: 502.492	Hydrophilic surface: 42.68

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.