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MMsINC code: MMs02865456

Type: Ionized
Formula: C₁₅H₁₂F₃N₄O₂+

SMILES:

FC(F)(F)Oc1cc(-c2[nH]c3cc(ccc3n2)C(=[NH2+])N)c(O)cc1

InChI:

InChI=1/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3262 kcal/mol

Physical Properties
Molecular Weight: 337.281 g/mol	logS: -5.74611	SlogP: 1.7184	Reactive groups: 0

Topological Properties
Globularity: 0.0163327	Sterimol/B1: 2.7727	Sterimol/B2: 2.97613	Sterimol/B3: 3.02293
Sterimol/B4: 6.43302	Sterimol/L: 17.104

Surface and Volume Properties
Accessible surface: 534.552	Positive charged surface: 291.344	Negative charged surface: 243.208	Volume: 273
Hydrophobic surface: 229.589	Hydrophilic surface: 304.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02865455
PUBCHEM-ZINC02047572