MMsINC Database Search


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MMsINC code: MMs00500922

Type: Neutral
Formula: C₁₄H₁₁FN₂O

SMILES:

Fc1ccc(Oc2nc(cc(C)c2C#N)C)cc1

InChI:

InChI=1/C14H11FN2O/c1-9-7-10(2)17-14(13(9)8-16)18-12-5-3-11(15)4-6-12/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.426 kcal/mol

Physical Properties
Molecular Weight: 242.253 g/mol	logS: -3.65393	SlogP: 3.50152	Reactive groups: 0

Topological Properties
Globularity: 0.0926051	Sterimol/B1: 3.46506	Sterimol/B2: 3.63805	Sterimol/B3: 4.86313
Sterimol/B4: 5.69424	Sterimol/L: 13.5383

Surface and Volume Properties
Accessible surface: 470.883	Positive charged surface: 255.942	Negative charged surface: 214.941	Volume: 230.75
Hydrophobic surface: 397.134	Hydrophilic surface: 73.749

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.