MMsINC Database Search


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MMsINC code: MMs01589187

Type: Ionized
Formula: C₁₄H₉F₃N₃O₂-

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10F3N3O2/c15-14(16,17)11-5-6-12(18-8-11)20-19-7-9-1-3-10(4-2-9)13(21)22/h1-8H,(H,18,20)(H,21,22)/p-1/b19-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5542 kcal/mol

Physical Properties
Molecular Weight: 308.239 g/mol	logS: -3.34643	SlogP: 2.2214	Reactive groups: 0

Topological Properties
Globularity: 0.00391303	Sterimol/B1: 2.15004	Sterimol/B2: 2.68217	Sterimol/B3: 2.76354
Sterimol/B4: 5.72797	Sterimol/L: 17.8465

Surface and Volume Properties
Accessible surface: 515.102	Positive charged surface: 224.549	Negative charged surface: 290.553	Volume: 251.375
Hydrophobic surface: 260.121	Hydrophilic surface: 254.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01589186
ENAMINE-ZINC05119811