MMsINC Database Search


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MMsINC code: MMs00417553

Type: Ionized
Formula: C₁₂H₁₅F₂N₂O+

SMILES:

Fc1cc(NC(=O)C[NH+]2CCCC2)ccc1F

InChI:

InChI=1/C12H14F2N2O/c13-10-4-3-9(7-11(10)14)15-12(17)8-16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1315 kcal/mol

Physical Properties
Molecular Weight: 241.261 g/mol	logS: -2.60281	SlogP: 0.582	Reactive groups: 0

Topological Properties
Globularity: 0.0543429	Sterimol/B1: 2.50501	Sterimol/B2: 2.95001	Sterimol/B3: 3.69145
Sterimol/B4: 5.33175	Sterimol/L: 15.188

Surface and Volume Properties
Accessible surface: 454.21	Positive charged surface: 297.284	Negative charged surface: 156.926	Volume: 222.875
Hydrophobic surface: 388.77	Hydrophilic surface: 65.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00417552
ASINEX-ZINC04968568