MMsINC Database Search


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MMsINC code: MMs03077067

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O

SMILES:

FC(F)(F)Oc1cc(ccc1)CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C16H17F3N4O/c17-16(18,19)24-11-3-1-2-9(7-11)6-10-4-5-13-12(8-10)14(20)23-15(21)22-13/h1-3,7,10H,4-6,8H2,(H4,20,21,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8421 kcal/mol

Physical Properties
Molecular Weight: 338.333 g/mol	logS: -4.93802	SlogP: 3.30701	Reactive groups: 0

Topological Properties
Globularity: 0.121187	Sterimol/B1: 2.53806	Sterimol/B2: 3.67134	Sterimol/B3: 5.6697
Sterimol/B4: 6.04233	Sterimol/L: 15.8731

Surface and Volume Properties
Accessible surface: 542.02	Positive charged surface: 317.113	Negative charged surface: 224.907	Volume: 287.5
Hydrophobic surface: 255.231	Hydrophilic surface: 286.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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.