MMsINC Database Search


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MMsINC code: MMs00829189

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCNCC1

InChI:

InChI=1/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.613 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -2.50942	SlogP: 1.2264	Reactive groups: 1

Topological Properties
Globularity: 0.0787463	Sterimol/B1: 2.46454	Sterimol/B2: 2.82388	Sterimol/B3: 4.44352
Sterimol/B4: 7.95235	Sterimol/L: 15.4818

Surface and Volume Properties
Accessible surface: 534.273	Positive charged surface: 374.084	Negative charged surface: 160.189	Volume: 286.875
Hydrophobic surface: 332.3	Hydrophilic surface: 201.973

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: no related molecules available.