MMsINC Database Search


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MMsINC code: MMs02241686

Type: Neutral
Formula: C₁₀H₁₁FN₂O

SMILES:

FC(C(N)C#N)c1ccc(OC)cc1

InChI:

InChI=1/C10H11FN2O/c1-14-8-4-2-7(3-5-8)10(11)9(13)6-12/h2-5,9-10H,13H2,1H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9828 kcal/mol

Physical Properties
Molecular Weight: 194.209 g/mol	logS: -1.80124	SlogP: 1.65218	Reactive groups: 0

Topological Properties
Globularity: 0.0567618	Sterimol/B1: 2.85999	Sterimol/B2: 2.86566	Sterimol/B3: 3.44258
Sterimol/B4: 4.92054	Sterimol/L: 13.9911

Surface and Volume Properties
Accessible surface: 395.625	Positive charged surface: 245.099	Negative charged surface: 150.526	Volume: 184.875
Hydrophobic surface: 239.717	Hydrophilic surface: 155.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.