MMsINC Database Search


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

MMsINC code: MMs02121155

Type: Neutral
Formula: C₁₆H₁₃F₂N₃O₄

SMILES:

Fc1cc(F)ccc1NC(=O)\C=C\NOCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13F2N3O4/c17-12-3-6-15(14(18)9-12)20-16(22)7-8-19-25-10-11-1-4-13(5-2-11)21(23)24/h1-9,19H,10H2,(H,20,22)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7917 kcal/mol

Physical Properties
Molecular Weight: 349.293 g/mol	logS: -4.84756	SlogP: 3.313	Reactive groups: 0

Topological Properties
Globularity: 0.0300596	Sterimol/B1: 2.65139	Sterimol/B2: 3.15333	Sterimol/B3: 4.80584
Sterimol/B4: 4.98374	Sterimol/L: 20.4842

Surface and Volume Properties
Accessible surface: 600.549	Positive charged surface: 271.311	Negative charged surface: 329.237	Volume: 291.875
Hydrophobic surface: 440.553	Hydrophilic surface: 159.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02121156
KEYORGANICS-ZINC04073240