MMsINC Database Search


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MMsINC code: MMs00354991

Type: Neutral
Formula: C₁₀H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCCN)cc1

InChI:

InChI=1/C10H12F3N3O2/c11-10(12,13)7-2-3-8(15-5-1-4-14)9(6-7)16(17)18/h2-3,6,15H,1,4-5,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6005 kcal/mol

Physical Properties
Molecular Weight: 263.219 g/mol	logS: -2.92125	SlogP: 2.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0249721	Sterimol/B1: 2.53342	Sterimol/B2: 2.56114	Sterimol/B3: 2.71458
Sterimol/B4: 6.74533	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 455.154	Positive charged surface: 220.367	Negative charged surface: 234.787	Volume: 211.75
Hydrophobic surface: 198.078	Hydrophilic surface: 257.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00354992
ASINEX-ZINC04599162