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MMsINC code: MMs01185355

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C19H18FN3O3/c1-2-23-16-8-7-13(19(25)26)9-15(16)22-17(23)11-21-18(24)10-12-5-3-4-6-14(12)20/h3-9H,2,10-11H2,1H3,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3569 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -4.0975	SlogP: 3.28517	Reactive groups: 0

Topological Properties
Globularity: 0.0340235	Sterimol/B1: 2.51171	Sterimol/B2: 2.56745	Sterimol/B3: 3.94934
Sterimol/B4: 7.33794	Sterimol/L: 19.9217

Surface and Volume Properties
Accessible surface: 614.349	Positive charged surface: 361.736	Negative charged surface: 252.613	Volume: 327.375
Hydrophobic surface: 427.211	Hydrophilic surface: 187.138

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

MMs01185356
COMGENEX-ZINC06690103