MMsINC Database Search


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MMsINC code: MMs00051250

Type: Neutral
Formula: C₁₄H₁₅F₄N₃+2

SMILES:

Fc1cc2c([nH+]c(cc2N2CC[NH2+]CC2)C(F)(F)F)cc1

InChI:

InChI=1/C14H13F4N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.42 kcal/mol

Physical Properties
Molecular Weight: 301.287 g/mol	logS: -3.27228	SlogP: 1.5067	Reactive groups: 0

Topological Properties
Globularity: 0.106242	Sterimol/B1: 2.72509	Sterimol/B2: 3.11308	Sterimol/B3: 3.68808
Sterimol/B4: 8.35889	Sterimol/L: 12.2137

Surface and Volume Properties
Accessible surface: 482.134	Positive charged surface: 288.529	Negative charged surface: 189.413	Volume: 255
Hydrophobic surface: 285.029	Hydrophilic surface: 197.105

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

MMs00051251
APOLLO-ZINC02243379