MMsINC Database Search


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

MMsINC code: MMs01185359

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C18H16FN3O3/c1-2-22-15-7-6-12(18(24)25)9-14(15)21-16(22)10-20-17(23)11-4-3-5-13(19)8-11/h3-9H,2,10H2,1H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6665 kcal/mol

Physical Properties
Molecular Weight: 341.342 g/mol	logS: -4.03603	SlogP: 3.3563	Reactive groups: 0

Topological Properties
Globularity: 0.101683	Sterimol/B1: 2.42473	Sterimol/B2: 2.49314	Sterimol/B3: 5.90033
Sterimol/B4: 6.72283	Sterimol/L: 17.9521

Surface and Volume Properties
Accessible surface: 577.351	Positive charged surface: 317.33	Negative charged surface: 260.021	Volume: 309.25
Hydrophobic surface: 387.494	Hydrophilic surface: 189.857

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

MMs01185360
COMGENEX-ZINC06690105