MMsINC Database Search


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MMsINC code: MMs02118564

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O₅

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(N2CCC(CC2)C(=O)NCC=C)c([N+](=O)[
O-])c1

InChI:

InChI=1/C16H17F3N4O5/c1-2-5-20-15(24)10-3-6-21(7-4-10)14-12(22(25)26)8-11(16(17,18)19)9-13(14)23(27)28/h2,8-10H,1,3-7H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.012 kcal/mol

Physical Properties
Molecular Weight: 402.329 g/mol	logS: -4.92696	SlogP: 3.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0667334	Sterimol/B1: 2.52985	Sterimol/B2: 4.67091	Sterimol/B3: 4.94054
Sterimol/B4: 5.7812	Sterimol/L: 18.3199

Surface and Volume Properties
Accessible surface: 593.175	Positive charged surface: 265.342	Negative charged surface: 327.833	Volume: 318.875
Hydrophobic surface: 261.802	Hydrophilic surface: 331.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.