MMsINC Database Search


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MMsINC code: MMs02636287

Type: Neutral
Formula: C₁₆H₁₃F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)COc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C16H13F3N4O/c17-16(18,19)10-6-4-9(5-7-10)8-24-12-3-1-2-11-13(12)14(20)23-15(21)22-11/h1-7H,8H2,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8409 kcal/mol

Physical Properties
Molecular Weight: 334.301 g/mol	logS: -5.36401	SlogP: 3.9699	Reactive groups: 0

Topological Properties
Globularity: 0.0515023	Sterimol/B1: 2.54804	Sterimol/B2: 3.60991	Sterimol/B3: 3.63049
Sterimol/B4: 7.58438	Sterimol/L: 16.4103

Surface and Volume Properties
Accessible surface: 540.989	Positive charged surface: 282.771	Negative charged surface: 253.209	Volume: 279.375
Hydrophobic surface: 266.691	Hydrophilic surface: 274.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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.