MMsINC Database Search


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MMsINC code: MMs00968765

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16FN3O/c18-13-7-5-12(6-8-13)11-19-17(22)10-9-16-20-14-3-1-2-4-15(14)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3072 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -3.7888	SlogP: 3.21737	Reactive groups: 0

Topological Properties
Globularity: 0.0479789	Sterimol/B1: 3.29426	Sterimol/B2: 3.47252	Sterimol/B3: 4.24933
Sterimol/B4: 4.6916	Sterimol/L: 18.4841

Surface and Volume Properties
Accessible surface: 570.845	Positive charged surface: 339.813	Negative charged surface: 231.032	Volume: 284.125
Hydrophobic surface: 474.743	Hydrophilic surface: 96.102

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.