MMsINC Database Search


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MMsINC code: MMs01185318

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccccc1C(=O)NCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C18H16FN3O3/c1-2-22-15-8-7-11(18(24)25)9-14(15)21-16(22)10-20-17(23)12-5-3-4-6-13(12)19/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)=45.7585 kcal/mol

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

Topological Properties
Globularity: 0.101003	Sterimol/B1: 2.2857	Sterimol/B2: 2.48	Sterimol/B3: 5.87045
Sterimol/B4: 6.74865	Sterimol/L: 17.9593

Surface and Volume Properties
Accessible surface: 575.234	Positive charged surface: 323.929	Negative charged surface: 251.306	Volume: 310
Hydrophobic surface: 388.273	Hydrophilic surface: 186.961

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

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Ions/Tautomers related molecules

MMs01185319
COMGENEX-ZINC06690076