MMsINC Database Search


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MMsINC code: MMs01531943

Type: Neutral
Formula: C₁₇H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CC(=O)c2[nH]ccc2)C1=O)CC

InChI:

InChI=1/C17H16FN3O3/c1-2-17(11-5-7-12(18)8-6-11)15(23)21(16(24)20-17)10-14(22)13-4-3-9-19-13/h3-9,19H,2,10H2,1H3,(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6747 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -3.32174	SlogP: 2.5053	Reactive groups: 0

Topological Properties
Globularity: 0.0923436	Sterimol/B1: 2.28171	Sterimol/B2: 3.4444	Sterimol/B3: 4.38337
Sterimol/B4: 8.95171	Sterimol/L: 14.6487

Surface and Volume Properties
Accessible surface: 538.183	Positive charged surface: 279.706	Negative charged surface: 258.476	Volume: 293.75
Hydrophobic surface: 364.154	Hydrophilic surface: 174.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.