MMsINC Database Search


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MMsINC code: MMs00574316

Type: Neutral
Formula: C₁₄H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1nn(C)c(c1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H13F3N4O2/c1-8(22)18-9-3-5-10(6-4-9)19-13(23)11-7-12(14(15,16)17)20-21(11)2/h3-7H,1-2H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5712 kcal/mol

Physical Properties
Molecular Weight: 326.278 g/mol	logS: -3.25676	SlogP: 3.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0188374	Sterimol/B1: 2.62828	Sterimol/B2: 3.24365	Sterimol/B3: 3.6299
Sterimol/B4: 4.76745	Sterimol/L: 18.0082

Surface and Volume Properties
Accessible surface: 537.836	Positive charged surface: 270.586	Negative charged surface: 267.25	Volume: 270.375
Hydrophobic surface: 318.176	Hydrophilic surface: 219.66

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