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MMsINC code: MMs01188919

Type: Neutral
Formula: C₁₈H₁₆FN₃O₃

SMILES:

Fc1ccccc1C(=O)NC(C)c1nc2cc(ccc2n1C)C(O)=O

InChI:

InChI=1/C18H16FN3O3/c1-10(20-17(23)12-5-3-4-6-13(12)19)16-21-14-9-11(18(24)25)7-8-15(14)22(16)2/h3-10H,1-2H3,(H,20,23)(H,24,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4341 kcal/mol

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

Topological Properties
Globularity: 0.0616586	Sterimol/B1: 2.17906	Sterimol/B2: 2.95231	Sterimol/B3: 5.56243
Sterimol/B4: 7.17577	Sterimol/L: 17.4118

Surface and Volume Properties
Accessible surface: 579.611	Positive charged surface: 335.343	Negative charged surface: 244.268	Volume: 307.25
Hydrophobic surface: 415.402	Hydrophilic surface: 164.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01188920
COMGENEX-ZINC06696972