MMsINC Database Search


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MMsINC code: MMs01646228

Type: Ionized
Formula: C₁₃H₁₈F₃N₄O+

SMILES:

FC(F)(F)CNC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C13H17F3N4O/c14-13(15,16)10-18-12(21)9-19-5-7-20(8-6-19)11-3-1-2-4-17-11/h1-4H,5-10H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9591 kcal/mol

Physical Properties
Molecular Weight: 303.308 g/mol	logS: -1.64331	SlogP: -0.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0459215	Sterimol/B1: 2.46787	Sterimol/B2: 3.18668	Sterimol/B3: 3.56287
Sterimol/B4: 5.13254	Sterimol/L: 17.5587

Surface and Volume Properties
Accessible surface: 530.987	Positive charged surface: 358.488	Negative charged surface: 172.499	Volume: 267.875
Hydrophobic surface: 342.045	Hydrophilic surface: 188.942

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

MMs01646227
ENAMINE-ZINC05937246