MMsINC Database Search


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MMsINC code: MMs01400927

Type: Neutral
Formula: C₁₆H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1-n1nc(cc1C(O)=O)-c1ccncc1

InChI:

InChI=1/C16H10F3N3O2/c17-16(18,19)11-3-1-2-4-13(11)22-14(15(23)24)9-12(21-22)10-5-7-20-8-6-10/h1-9H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6787 kcal/mol

Physical Properties
Molecular Weight: 333.269 g/mol	logS: -3.8547	SlogP: 3.9628	Reactive groups: 0

Topological Properties
Globularity: 0.126252	Sterimol/B1: 3.23578	Sterimol/B2: 3.53151	Sterimol/B3: 5.1236
Sterimol/B4: 6.78378	Sterimol/L: 14.5768

Surface and Volume Properties
Accessible surface: 512.116	Positive charged surface: 272.596	Negative charged surface: 239.52	Volume: 274.75
Hydrophobic surface: 327.648	Hydrophilic surface: 184.468

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01400928
ENAMINE-ZINC03369605