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MMsINC code: MMs01705946

Type: Tautomer
Formula: C₁₆H₁₅FN₂

SMILES:

Fc1ccc(N\C(=N\C2CC2)\c2ccccc2)cc1

InChI:

InChI=1/C16H15FN2/c17-13-6-8-14(9-7-13)18-16(19-15-10-11-15)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.039 kcal/mol

Physical Properties
Molecular Weight: 254.308 g/mol	logS: -4.297	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.117623	Sterimol/B1: 2.61162	Sterimol/B2: 2.64106	Sterimol/B3: 4.11834
Sterimol/B4: 8.45742	Sterimol/L: 12.6752

Surface and Volume Properties
Accessible surface: 492.716	Positive charged surface: 285.212	Negative charged surface: 207.504	Volume: 254.75
Hydrophobic surface: 430.861	Hydrophilic surface: 61.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01705945
ENAMINE-ZINC06850741