MMsINC Database Search


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MMsINC code: MMs02103993

Type: Neutral
Formula: C₁₃H₁₁F₃N₃+

SMILES:

FC(F)(F)c1cc(ccc1)C(=[NH2+])Nc1cccnc1

InChI:

InChI=1/C13H10F3N3/c14-13(15,16)10-4-1-3-9(7-10)12(17)19-11-5-2-6-18-8-11/h1-8H,(H2,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1758 kcal/mol

Physical Properties
Molecular Weight: 266.246 g/mol	logS: -3.32965	SlogP: 2.0297	Reactive groups: 0

Topological Properties
Globularity: 0.0479256	Sterimol/B1: 2.097	Sterimol/B2: 2.3766	Sterimol/B3: 3.92768
Sterimol/B4: 6.14824	Sterimol/L: 14.3118

Surface and Volume Properties
Accessible surface: 469.685	Positive charged surface: 253.253	Negative charged surface: 216.432	Volume: 231.125
Hydrophobic surface: 285.409	Hydrophilic surface: 184.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02103994
KEYORGANICS-ZINC01397307