MMsINC Database Search


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MMsINC code: MMs02108124

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1ccnc(Oc2ccc(OC)cc2)c1C#N

InChI:

InChI=1/C19H13FN2O2/c1-23-15-6-8-16(9-7-15)24-19-18(12-21)17(10-11-22-19)13-2-4-14(20)5-3-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.536 kcal/mol

Physical Properties
Molecular Weight: 320.323 g/mol	logS: -5.34338	SlogP: 4.56028	Reactive groups: 0

Topological Properties
Globularity: 0.0404445	Sterimol/B1: 2.69728	Sterimol/B2: 3.9892	Sterimol/B3: 4.20915
Sterimol/B4: 4.41294	Sterimol/L: 18.8256

Surface and Volume Properties
Accessible surface: 564.483	Positive charged surface: 339.35	Negative charged surface: 221.02	Volume: 297.75
Hydrophobic surface: 486.12	Hydrophilic surface: 78.363

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.