MMsINC Database Search


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MMsINC code: MMs02096260

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccccc1C(=O)NC(C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H16FN3O/c1-10-7-8-14-15(9-10)21-16(20-14)11(2)19-17(22)12-5-3-4-6-13(12)18/h3-9,11H,1-2H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1598 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.64654	SlogP: 3.59692	Reactive groups: 0

Topological Properties
Globularity: 0.0382332	Sterimol/B1: 2.54861	Sterimol/B2: 3.09432	Sterimol/B3: 3.59169
Sterimol/B4: 7.2431	Sterimol/L: 16.6344

Surface and Volume Properties
Accessible surface: 556.079	Positive charged surface: 317.195	Negative charged surface: 238.884	Volume: 283
Hydrophobic surface: 467.266	Hydrophilic surface: 88.813

Pharmacophoric Properties
Hydrogen bond donors: 3	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.