MMsINC Database Search


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MMsINC code: MMs01739574

Type: Neutral
Formula: C₁₁H₁₁FN₂O

SMILES:

Fc1ccc(cc1)-c1ncn(c1)CCO

InChI:

InChI=1/C11H11FN2O/c12-10-3-1-9(2-4-10)11-7-14(5-6-15)8-13-11/h1-4,7-8,15H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.29 kcal/mol

Physical Properties
Molecular Weight: 206.22 g/mol	logS: -2.37073	SlogP: 1.9479	Reactive groups: 0

Topological Properties
Globularity: 0.0360318	Sterimol/B1: 2.54059	Sterimol/B2: 2.88246	Sterimol/B3: 3.02944
Sterimol/B4: 5.16685	Sterimol/L: 14.1891

Surface and Volume Properties
Accessible surface: 413.216	Positive charged surface: 264.45	Negative charged surface: 148.766	Volume: 193.875
Hydrophobic surface: 336.155	Hydrophilic surface: 77.061

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.