MMsINC Database Search


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MMsINC code: MMs02163148

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1nc(ncc1)NCC\N=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H17F3N4O2/c1-24-12-4-3-11(9-13(12)25-2)10-20-7-8-22-15-21-6-5-14(23-15)16(17,18)19/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8202 kcal/mol

Physical Properties
Molecular Weight: 354.332 g/mol	logS: -3.89139	SlogP: 3.3551	Reactive groups: 0

Topological Properties
Globularity: 0.040239	Sterimol/B1: 2.09011	Sterimol/B2: 3.66629	Sterimol/B3: 4.12413
Sterimol/B4: 7.43601	Sterimol/L: 19.4997

Surface and Volume Properties
Accessible surface: 630.844	Positive charged surface: 433.99	Negative charged surface: 196.854	Volume: 309.875
Hydrophobic surface: 434.121	Hydrophilic surface: 196.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.