MMsINC Database Search


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MMsINC code: MMs03257294

Type: Neutral
Formula: C₁₆H₁₂F₃N₅

SMILES:

FC(F)(F)c1ccc(N\C=C\c2nnnn2-c2ccccc2)cc1

InChI:

InChI=1/C16H12F3N5/c17-16(18,19)12-6-8-13(9-7-12)20-11-10-15-21-22-23-24(15)14-4-2-1-3-5-14/h1-11,20H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.661 kcal/mol

Physical Properties
Molecular Weight: 331.301 g/mol	logS: -3.77863	SlogP: 4.0754	Reactive groups: 0

Topological Properties
Globularity: 0.0138078	Sterimol/B1: 2.54507	Sterimol/B2: 2.68133	Sterimol/B3: 2.84326
Sterimol/B4: 7.10551	Sterimol/L: 17.439

Surface and Volume Properties
Accessible surface: 554.596	Positive charged surface: 197.052	Negative charged surface: 323.903	Volume: 282.75
Hydrophobic surface: 392.351	Hydrophilic surface: 162.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.