MMsINC Database Search


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MMsINC code: MMs00782181

Type: Ionized
Formula: C₁₃H₁₄F₃N₄O+

SMILES:

FC(F)(F)c1cc(NC(=O)NCCc2[nH+]c[nH]c2)ccc1

InChI:

InChI=1/C13H13F3N4O/c14-13(15,16)9-2-1-3-10(6-9)20-12(21)18-5-4-11-7-17-8-19-11/h1-3,6-8H,4-5H2,(H,17,19)(H2,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6302 kcal/mol

Physical Properties
Molecular Weight: 299.276 g/mol	logS: -3.04686	SlogP: 2.52327	Reactive groups: 0

Topological Properties
Globularity: 0.0207983	Sterimol/B1: 2.60057	Sterimol/B2: 3.07406	Sterimol/B3: 3.10293
Sterimol/B4: 5.97603	Sterimol/L: 16.0975

Surface and Volume Properties
Accessible surface: 521.558	Positive charged surface: 337.65	Negative charged surface: 183.908	Volume: 256.375
Hydrophobic surface: 255.521	Hydrophilic surface: 266.037

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

MMs00782180
CHEMBRIDGE-ZINC04741499