MMsINC Database Search


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MMsINC code: MMs02143510

Type: Neutral
Formula: C₁₅H₁₆FN₃O

SMILES:

Fc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H16FN3O/c1-19(2)14-9-7-13(8-10-14)18-15(20)17-12-5-3-11(16)4-6-12/h3-10H,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8712 kcal/mol

Physical Properties
Molecular Weight: 273.311 g/mol	logS: -3.47444	SlogP: 3.5357	Reactive groups: 0

Topological Properties
Globularity: 0.037785	Sterimol/B1: 2.23081	Sterimol/B2: 2.43963	Sterimol/B3: 3.9395
Sterimol/B4: 6.10837	Sterimol/L: 16.8346

Surface and Volume Properties
Accessible surface: 516.124	Positive charged surface: 345.688	Negative charged surface: 170.436	Volume: 261.875
Hydrophobic surface: 453.887	Hydrophilic surface: 62.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.