MMsINC Database Search


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MMsINC code: MMs02108125

Type: Neutral
Formula: C₁₈H₁₁FN₂O

SMILES:

Fc1ccc(cc1)-c1ccnc(Oc2ccccc2)c1C#N

InChI:

InChI=1/C18H11FN2O/c19-14-8-6-13(7-9-14)16-10-11-21-18(17(16)12-20)22-15-4-2-1-3-5-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7584 kcal/mol

Physical Properties
Molecular Weight: 290.297 g/mol	logS: -5.293	SlogP: 4.55168	Reactive groups: 0

Topological Properties
Globularity: 0.0514408	Sterimol/B1: 3.30045	Sterimol/B2: 3.38818	Sterimol/B3: 3.97577
Sterimol/B4: 4.66462	Sterimol/L: 16.7045

Surface and Volume Properties
Accessible surface: 523.716	Positive charged surface: 280.792	Negative charged surface: 239.765	Volume: 273.5
Hydrophobic surface: 456.42	Hydrophilic surface: 67.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.