MMsINC Database Search


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MMsINC code: MMs02999355

Type: Neutral
Formula: C₁₈H₁₁FN₂O

SMILES:

Fc1ccc(Oc2ncc(cc2C#N)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5576 kcal/mol

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

Topological Properties
Globularity: 0.0455353	Sterimol/B1: 3.44238	Sterimol/B2: 3.45347	Sterimol/B3: 3.75367
Sterimol/B4: 7.67013	Sterimol/L: 15.771

Surface and Volume Properties
Accessible surface: 528.379	Positive charged surface: 260.614	Negative charged surface: 256.694	Volume: 272.5
Hydrophobic surface: 445.263	Hydrophilic surface: 83.116

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.