MMsINC Database Search


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MMsINC code: MMs02163240

Type: Neutral
Formula: C₁₆H₁₈F₃N₅O₄

SMILES:

FC(F)(F)c1nc(ncc1)NCCNCC(O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H18F3N5O4/c17-16(18,19)14-5-6-21-15(23-14)22-8-7-20-9-12(25)10-28-13-3-1-11(2-4-13)24(26)27/h1-6,12,20,25H,7-10H2,(H,21,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1617 kcal/mol

Physical Properties
Molecular Weight: 401.345 g/mol	logS: -4.09476	SlogP: 2.1565	Reactive groups: 0

Topological Properties
Globularity: 0.00983648	Sterimol/B1: 2.19775	Sterimol/B2: 3.4044	Sterimol/B3: 3.51715
Sterimol/B4: 5.04277	Sterimol/L: 23.6672

Surface and Volume Properties
Accessible surface: 670.226	Positive charged surface: 369.852	Negative charged surface: 300.374	Volume: 333.75
Hydrophobic surface: 365.68	Hydrophilic surface: 304.546

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.