MMsINC Database Search


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MMsINC code: MMs00403128

Type: Neutral
Formula: C₁₅H₁₆FN₃O

SMILES:

Fc1ccccc1C1N(CCC)C(=O)c2[nH]nc(c12)C

InChI:

InChI=1/C15H16FN3O/c1-3-8-19-14(10-6-4-5-7-11(10)16)12-9(2)17-18-13(12)15(19)20/h4-7,14H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6107 kcal/mol

Physical Properties
Molecular Weight: 273.311 g/mol	logS: -3.04163	SlogP: 2.90792	Reactive groups: 0

Topological Properties
Globularity: 0.220451	Sterimol/B1: 2.79578	Sterimol/B2: 4.84035	Sterimol/B3: 5.45017
Sterimol/B4: 5.7789	Sterimol/L: 12.3401

Surface and Volume Properties
Accessible surface: 483.129	Positive charged surface: 290.543	Negative charged surface: 192.587	Volume: 257.875
Hydrophobic surface: 355.398	Hydrophilic surface: 127.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.