MMsINC Database Search


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MMsINC code: MMs02614577

Type: Tautomer
Formula: C₂₁H₁₉FN₆

SMILES:

Fc1ccccc1-c1nc(nc(NCCCn2ccnc2)c1)-c1ncccc1

InChI:

InChI=1/C21H19FN6/c22-17-7-2-1-6-16(17)19-14-20(25-10-5-12-28-13-11-23-15-28)27-21(26-19)18-8-3-4-9-24-18/h1-4,6-9,11,13-15H,5,10,12H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6477 kcal/mol

Physical Properties
Molecular Weight: 374.423 g/mol	logS: -4.97628	SlogP: 4.3098	Reactive groups: 0

Topological Properties
Globularity: 0.0210375	Sterimol/B1: 2.81897	Sterimol/B2: 3.48928	Sterimol/B3: 3.72812
Sterimol/B4: 11.9322	Sterimol/L: 18.3516

Surface and Volume Properties
Accessible surface: 666.916	Positive charged surface: 447.357	Negative charged surface: 214.023	Volume: 355.625
Hydrophobic surface: 560.45	Hydrophilic surface: 106.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02614576
PEAKDALE-ZINC01739069