MMsINC Database Search


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MMsINC code: MMs02750538

Type: Neutral
Formula: C₁₃H₁₀F₃N₇

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc2c(nc1N)nc(nc2N)N

InChI:

InChI=1/C13H10F3N7/c14-13(15,16)6-3-1-2-5(4-6)7-9(17)21-11-8(20-7)10(18)22-12(19)23-11/h1-4H,(H6,17,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4459 kcal/mol

Physical Properties
Molecular Weight: 321.266 g/mol	logS: -4.66263	SlogP: 2.1637	Reactive groups: 0

Topological Properties
Globularity: 0.0405266	Sterimol/B1: 2.097	Sterimol/B2: 3.77346	Sterimol/B3: 4.52148
Sterimol/B4: 6.02064	Sterimol/L: 14.9087

Surface and Volume Properties
Accessible surface: 504.255	Positive charged surface: 274.184	Negative charged surface: 227.025	Volume: 253.375
Hydrophobic surface: 117.664	Hydrophilic surface: 386.591

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.