MMsINC Database Search


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MMsINC code: MMs02105381

Type: Neutral
Formula: C₁₇H₁₅F₃N₄O

SMILES:

FC(F)(F)c1nc2c(n1C(C(=O)NCc1ccncc1)C)cccc2

InChI:

InChI=1/C17H15F3N4O/c1-11(15(25)22-10-12-6-8-21-9-7-12)24-14-5-3-2-4-13(14)23-16(24)17(18,19)20/h2-9,11H,10H2,1H3,(H,22,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8115 kcal/mol

Physical Properties
Molecular Weight: 348.328 g/mol	logS: -3.5965	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.0873944	Sterimol/B1: 2.19268	Sterimol/B2: 5.16328	Sterimol/B3: 5.5847
Sterimol/B4: 5.61637	Sterimol/L: 15.8561

Surface and Volume Properties
Accessible surface: 562.96	Positive charged surface: 309.619	Negative charged surface: 253.341	Volume: 301
Hydrophobic surface: 378.817	Hydrophilic surface: 184.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.