MMsINC Database Search


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

MMsINC code: MMs01259982

Type: Neutral
Formula: C₁₇H₁₃FN₄O₄

SMILES:

Fc1ccccc1C(=O)NNC(=O)CN1NC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H13FN4O4/c18-13-8-4-3-7-12(13)15(24)20-19-14(23)9-22-17(26)11-6-2-1-5-10(11)16(25)21-22/h1-8H,9H2,(H,19,23)(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.833 kcal/mol

Physical Properties
Molecular Weight: 356.313 g/mol	logS: -4.35185	SlogP: 0.3875	Reactive groups: 0

Topological Properties
Globularity: 0.0552565	Sterimol/B1: 3.12195	Sterimol/B2: 4.12339	Sterimol/B3: 4.57954
Sterimol/B4: 5.73634	Sterimol/L: 18.6739

Surface and Volume Properties
Accessible surface: 582.762	Positive charged surface: 302.23	Negative charged surface: 280.532	Volume: 302.25
Hydrophobic surface: 384.226	Hydrophilic surface: 198.536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.