MMsINC Database Search


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MMsINC code: MMs01458912

Type: Neutral
Formula: C₁₃H₁₁F₂N₃O₃

SMILES:

FC(F)Oc1ccc(cc1)C1(NC(=O)N(CC#N)C1=O)C

InChI:

InChI=1/C13H11F2N3O3/c1-13(10(19)18(7-6-16)12(20)17-13)8-2-4-9(5-3-8)21-11(14)15/h2-5,11H,7H2,1H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5588 kcal/mol

Physical Properties
Molecular Weight: 295.245 g/mol	logS: -2.64122	SlogP: 2.30998	Reactive groups: 0

Topological Properties
Globularity: 0.15262	Sterimol/B1: 2.38867	Sterimol/B2: 2.40958	Sterimol/B3: 5.12886
Sterimol/B4: 7.67938	Sterimol/L: 13.6222

Surface and Volume Properties
Accessible surface: 480.24	Positive charged surface: 242.76	Negative charged surface: 237.48	Volume: 242.125
Hydrophobic surface: 207.131	Hydrophilic surface: 273.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.