MMsINC Database Search


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MMsINC code: MMs00522767

Type: Neutral
Formula: C₁₂H₁₁F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)c1n(ncc1)CC

InChI:

InChI=1/C12H11F2N3O/c1-2-17-11(5-6-15-17)12(18)16-10-4-3-8(13)7-9(10)14/h3-7H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9847 kcal/mol

Physical Properties
Molecular Weight: 251.236 g/mol	logS: -2.75501	SlogP: 2.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0303045	Sterimol/B1: 2.09104	Sterimol/B2: 2.53768	Sterimol/B3: 3.3706
Sterimol/B4: 6.65601	Sterimol/L: 13.0656

Surface and Volume Properties
Accessible surface: 445.483	Positive charged surface: 259.281	Negative charged surface: 186.202	Volume: 219.375
Hydrophobic surface: 376.903	Hydrophilic surface: 68.58

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.