MMsINC Database Search


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MMsINC code: MMs02929469

Type: Neutral
Formula: C₁₅H₁₃F₅N₄O

SMILES:

Fc1c(\C=N\c2cnn(C)c2C(=O)NCCC)c(F)c(F)c(F)c1F

InChI:

InChI=1/C15H13F5N4O/c1-3-4-21-15(25)14-8(6-23-24(14)2)22-5-7-9(16)11(18)13(20)12(19)10(7)17/h5-6H,3-4H2,1-2H3,(H,21,25)/b22-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3257 kcal/mol

Physical Properties
Molecular Weight: 360.286 g/mol	logS: -3.9426	SlogP: 3.3652	Reactive groups: 0

Topological Properties
Globularity: 0.03812	Sterimol/B1: 2.2186	Sterimol/B2: 2.67822	Sterimol/B3: 4.02346
Sterimol/B4: 9.00676	Sterimol/L: 15.6123

Surface and Volume Properties
Accessible surface: 577.489	Positive charged surface: 348.3	Negative charged surface: 229.189	Volume: 288.625
Hydrophobic surface: 471.93	Hydrophilic surface: 105.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.