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MMsINC code: MMs00565772

Type: Neutral
Formula: C₁₇H₁₆FN₃O₃

SMILES:

Fc1cc(ccc1)C1N(CCc2nc[nH]c2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H16FN3O3/c1-10(22)14-15(11-3-2-4-12(18)7-11)21(17(24)16(14)23)6-5-13-8-19-9-20-13/h2-4,7-9,14-15H,5-6H2,1H3,(H,19,20)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2178 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -2.88189	SlogP: 1.54457	Reactive groups: 0

Topological Properties
Globularity: 0.150525	Sterimol/B1: 2.47433	Sterimol/B2: 2.70335	Sterimol/B3: 5.15543
Sterimol/B4: 8.74975	Sterimol/L: 14.2968

Surface and Volume Properties
Accessible surface: 557.185	Positive charged surface: 320.979	Negative charged surface: 236.206	Volume: 297
Hydrophobic surface: 386.162	Hydrophilic surface: 171.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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