MMsINC Database Search


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MMsINC code: MMs01277837

Type: Neutral
Formula: C₁₆H₁₆FN₃O

SMILES:

Fc1ccccc1\C=N\NC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C16H16FN3O/c1-20(2)14-8-5-7-12(10-14)16(21)19-18-11-13-6-3-4-9-15(13)17/h3-11H,1-2H3,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1425 kcal/mol

Physical Properties
Molecular Weight: 285.322 g/mol	logS: -3.76054	SlogP: 2.6556	Reactive groups: 0

Topological Properties
Globularity: 0.00376482	Sterimol/B1: 2.37571	Sterimol/B2: 2.51306	Sterimol/B3: 4.18746
Sterimol/B4: 4.98267	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 544.4	Positive charged surface: 352.318	Negative charged surface: 192.082	Volume: 277.75
Hydrophobic surface: 470.09	Hydrophilic surface: 74.31

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