MMsINC Database Search


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MMsINC code: MMs00329662

Type: Neutral
Formula: C₁₇H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4911 kcal/mol

Physical Properties
Molecular Weight: 297.333 g/mol	logS: -4.10865	SlogP: 3.06457	Reactive groups: 0

Topological Properties
Globularity: 0.0245527	Sterimol/B1: 2.67318	Sterimol/B2: 3.66038	Sterimol/B3: 3.81446
Sterimol/B4: 4.92964	Sterimol/L: 18.6763

Surface and Volume Properties
Accessible surface: 570.705	Positive charged surface: 335.127	Negative charged surface: 235.578	Volume: 280.625
Hydrophobic surface: 482.126	Hydrophilic surface: 88.579

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.