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MMsINC code: MMs00428304

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(NC(=O)CCc2[nH]c3c(n2)cc(cc3)C)cc1

InChI:

InChI=1/C17H16FN3O/c1-11-2-7-14-15(10-11)21-16(20-14)8-9-17(22)19-13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0007 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.31868	SlogP: 3.58169	Reactive groups: 0

Topological Properties
Globularity: 0.0137034	Sterimol/B1: 2.50676	Sterimol/B2: 2.8486	Sterimol/B3: 3.03026
Sterimol/B4: 5.615	Sterimol/L: 19.186

Surface and Volume Properties
Accessible surface: 563.734	Positive charged surface: 338.226	Negative charged surface: 225.508	Volume: 282.375
Hydrophobic surface: 476.243	Hydrophilic surface: 87.491

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.