MMsINC Database Search


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MMsINC code: MMs02102465

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)CN1c2n(nc(c2)C)-c2c(cccc2)C1=O

InChI:

InChI=1/C19H14F3N3O/c1-12-9-17-24(11-13-5-4-6-14(10-13)19(20,21)22)18(26)15-7-2-3-8-16(15)25(17)23-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1105 kcal/mol

Physical Properties
Molecular Weight: 357.335 g/mol	logS: -5.20639	SlogP: 4.93782	Reactive groups: 0

Topological Properties
Globularity: 0.128314	Sterimol/B1: 2.0248	Sterimol/B2: 3.72826	Sterimol/B3: 3.88883
Sterimol/B4: 9.70117	Sterimol/L: 14.2374

Surface and Volume Properties
Accessible surface: 548.868	Positive charged surface: 247.327	Negative charged surface: 301.54	Volume: 308
Hydrophobic surface: 403.814	Hydrophilic surface: 145.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.