MMsINC Database Search


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MMsINC code: MMs02945591

Type: Neutral
Formula: C₁₅H₁₄F₃N₃O₄

SMILES:

FC(F)(F)C1(NC(=O)c2cccnc2)C(C(OCC)=O)C(NC1=O)=C

InChI:

InChI=1/C15H14F3N3O4/c1-3-25-12(23)10-8(2)20-13(24)14(10,15(16,17)18)21-11(22)9-5-4-6-19-7-9/h4-7,10H,2-3H2,1H3,(H,20,24)(H,21,22)/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8844 kcal/mol

Physical Properties
Molecular Weight: 357.288 g/mol	logS: -2.73091	SlogP: 1.3552	Reactive groups: 1

Topological Properties
Globularity: 0.135095	Sterimol/B1: 1.98862	Sterimol/B2: 3.53177	Sterimol/B3: 4.35566
Sterimol/B4: 8.63913	Sterimol/L: 14.5032

Surface and Volume Properties
Accessible surface: 537.129	Positive charged surface: 316.145	Negative charged surface: 220.984	Volume: 288.375
Hydrophobic surface: 312.183	Hydrophilic surface: 224.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.