MMsINC Database Search


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MMsINC code: MMs01832807

Type: Neutral
Formula: C₁₂H₁₃F₃N₅+

SMILES:

FC(F)(F)c1nc2n(n1)C[NH+](CN2)Cc1ccccc1

InChI:

InChI=1/C12H12F3N5/c13-12(14,15)10-17-11-16-7-19(8-20(11)18-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3312 kcal/mol

Physical Properties
Molecular Weight: 284.265 g/mol	logS: -2.3652	SlogP: 1.5668	Reactive groups: 0

Topological Properties
Globularity: 0.101879	Sterimol/B1: 2.8859	Sterimol/B2: 3.52296	Sterimol/B3: 4.33397
Sterimol/B4: 4.50465	Sterimol/L: 15.2829

Surface and Volume Properties
Accessible surface: 481.82	Positive charged surface: 257.397	Negative charged surface: 224.423	Volume: 240.875
Hydrophobic surface: 261.566	Hydrophilic surface: 220.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs01832808
IBS-ZINC02325381