MMsINC Database Search


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

MMsINC code: MMs03204646

Type: Neutral
Formula: C₁₄H₁₄FN₃O₃

SMILES:

Fc1cc2c(NC=C(C(O)=O)C2=O)cc1N1CCNCC1

InChI:

InChI=1/C14H14FN3O3/c15-10-5-8-11(17-7-9(13(8)19)14(20)21)6-12(10)18-3-1-16-2-4-18/h5-7,16H,1-4H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.04 kcal/mol

Physical Properties
Molecular Weight: 291.282 g/mol	logS: -2.05126	SlogP: 0.812	Reactive groups: 1

Topological Properties
Globularity: 0.0624637	Sterimol/B1: 2.52694	Sterimol/B2: 3.54396	Sterimol/B3: 3.65252
Sterimol/B4: 5.97319	Sterimol/L: 15.6056

Surface and Volume Properties
Accessible surface: 488.751	Positive charged surface: 336.048	Negative charged surface: 152.704	Volume: 253.25
Hydrophobic surface: 294.885	Hydrophilic surface: 193.866

Pharmacophoric Properties
Hydrogen bond donors: 4	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.