MMsINC Database Search


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MMsINC code: MMs00205153

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₃

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1cccnc1)C(=O)COc1ccccc1C

InChI:

InChI=1/C18H16F3N3O3/c1-12-5-2-3-7-15(12)27-11-16(25)24-17(26,18(19,20)21)9-14(23-24)13-6-4-8-22-10-13/h2-8,10,26H,9,11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.905 kcal/mol

Physical Properties
Molecular Weight: 379.338 g/mol	logS: -3.67728	SlogP: 3.07622	Reactive groups: 0

Topological Properties
Globularity: 0.0251949	Sterimol/B1: 3.13629	Sterimol/B2: 3.7398	Sterimol/B3: 4.42223
Sterimol/B4: 7.1734	Sterimol/L: 16.3974

Surface and Volume Properties
Accessible surface: 605.26	Positive charged surface: 335.415	Negative charged surface: 269.844	Volume: 323.25
Hydrophobic surface: 434.238	Hydrophilic surface: 171.022

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