MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00428242

Type: Neutral
Formula: C₁₈H₁₇FN₄O₃

SMILES:

Fc1ccc(-n2c(C)c(cc2C)C(=O)Cn2c(ncc2[N+](=O)[O-])C)cc1

InChI:

InChI=1/C18H17FN4O3/c1-11-8-16(12(2)22(11)15-6-4-14(19)5-7-15)17(24)10-21-13(3)20-9-18(21)23(25)26/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2248 kcal/mol

Physical Properties
Molecular Weight: 356.357 g/mol	logS: -4.15899	SlogP: 3.79566	Reactive groups: 0

Topological Properties
Globularity: 0.120627	Sterimol/B1: 2.3244	Sterimol/B2: 2.71425	Sterimol/B3: 6.16769
Sterimol/B4: 6.43361	Sterimol/L: 16.8447

Surface and Volume Properties
Accessible surface: 591.357	Positive charged surface: 311.171	Negative charged surface: 280.186	Volume: 321.25
Hydrophobic surface: 479.121	Hydrophilic surface: 112.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.