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MMsINC code: MMs01186018

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1ccccc1C(=O)NCCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.042 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -4.0975	SlogP: 3.13237	Reactive groups: 0

Topological Properties
Globularity: 0.0518872	Sterimol/B1: 2.51324	Sterimol/B2: 3.52109	Sterimol/B3: 4.43708
Sterimol/B4: 7.3324	Sterimol/L: 20.1619

Surface and Volume Properties
Accessible surface: 610.497	Positive charged surface: 352.602	Negative charged surface: 257.895	Volume: 327.625
Hydrophobic surface: 425.667	Hydrophilic surface: 184.83

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

MMs01186019
COMGENEX-ZINC06690584