MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01712060

Type: Tautomer
Formula: C₁₄H₁₃FN₂

SMILES:

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

InChI:

InChI=1/C14H13FN2/c1-16-14(11-5-3-2-4-6-11)17-13-9-7-12(15)8-10-13/h2-10H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6855 kcal/mol

Physical Properties
Molecular Weight: 228.27 g/mol	logS: -3.74462	SlogP: 3.3142	Reactive groups: 0

Topological Properties
Globularity: 0.138045	Sterimol/B1: 2.01381	Sterimol/B2: 3.2985	Sterimol/B3: 3.36026
Sterimol/B4: 8.97864	Sterimol/L: 11.3006

Surface and Volume Properties
Accessible surface: 436.531	Positive charged surface: 268.016	Negative charged surface: 168.515	Volume: 223.875
Hydrophobic surface: 413.209	Hydrophilic surface: 23.322

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

search links for this molecule:

Parent related molecule:

MMs01712059
ENAMINE-ZINC06904398