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MMsINC code: MMs00048494

Type: Neutral
Formula: C₁₅H₁₈F₃N₃+2

SMILES:

FC(F)(F)c1[nH+]c2c(cc(cc2)C)c(N2CC[NH2+]CC2)c1

InChI:

InChI=1/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.139 kcal/mol

Physical Properties
Molecular Weight: 297.324 g/mol	logS: -3.45122	SlogP: 1.67602	Reactive groups: 0

Topological Properties
Globularity: 0.112372	Sterimol/B1: 2.18311	Sterimol/B2: 3.15109	Sterimol/B3: 3.65878
Sterimol/B4: 9.89388	Sterimol/L: 11.9989

Surface and Volume Properties
Accessible surface: 505.468	Positive charged surface: 327.705	Negative charged surface: 173.812	Volume: 268.875
Hydrophobic surface: 308.432	Hydrophilic surface: 197.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00048496
APOLLO-ZINC00170719