MMsINC Database Search


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MMsINC code: MMs01294802

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O₂

SMILES:

FC(F)(F)C1(O)N(NC=C1)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H10F3N3O2/c14-13(15,16)12(21)5-6-18-19(12)11(20)9-7-17-10-4-2-1-3-8(9)10/h1-7,17-18,21H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.323 kcal/mol

Physical Properties
Molecular Weight: 297.236 g/mol	logS: -2.77003	SlogP: 2.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0608901	Sterimol/B1: 2.46355	Sterimol/B2: 2.56043	Sterimol/B3: 3.91472
Sterimol/B4: 5.8322	Sterimol/L: 13.7638

Surface and Volume Properties
Accessible surface: 461.085	Positive charged surface: 202.962	Negative charged surface: 252.886	Volume: 236.625
Hydrophobic surface: 248.812	Hydrophilic surface: 212.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.