MMsINC Database Search


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MMsINC code: MMs01907219

Type: Tautomer
Formula: C₁₆H₁₇FN₄

SMILES:

Fc1ccccc1\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17FN4/c17-15-6-2-1-5-14(15)13-19-21-11-9-20(10-12-21)16-7-3-4-8-18-16/h1-8,13H,9-12H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.989 kcal/mol

Physical Properties
Molecular Weight: 284.338 g/mol	logS: -2.47732	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0376212	Sterimol/B1: 2.77487	Sterimol/B2: 2.91616	Sterimol/B3: 3.97802
Sterimol/B4: 5.22192	Sterimol/L: 17.6727

Surface and Volume Properties
Accessible surface: 535.828	Positive charged surface: 373.534	Negative charged surface: 162.294	Volume: 276.875
Hydrophobic surface: 494.144	Hydrophilic surface: 41.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01907218
IBS-ZINC04905789