MMsINC Database Search


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MMsINC code: MMs02168605

Type: Neutral
Formula: C₁₂H₁₀F₂N₂O

SMILES:

Fc1cc(cc(F)c1)COc1cccnc1N

InChI:

InChI=1/C12H10F2N2O/c13-9-4-8(5-10(14)6-9)7-17-11-2-1-3-16-12(11)15/h1-6H,7H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9299 kcal/mol

Physical Properties
Molecular Weight: 236.221 g/mol	logS: -2.56712	SlogP: 2.7874	Reactive groups: 0

Topological Properties
Globularity: 0.100807	Sterimol/B1: 2.4669	Sterimol/B2: 3.8605	Sterimol/B3: 3.86879
Sterimol/B4: 5.87748	Sterimol/L: 14.0824

Surface and Volume Properties
Accessible surface: 441.887	Positive charged surface: 258.684	Negative charged surface: 183.203	Volume: 208.75
Hydrophobic surface: 350.72	Hydrophilic surface: 91.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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.