MMsINC Database Search


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MMsINC code: MMs02161307

Type: Tautomer
Formula: C₁₃H₁₄F₂N₄S

SMILES:

S=C(Nc1ccc(F)cc1F)NCCCn1ccnc1

InChI:

InChI=1/C13H14F2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2584 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -3.72913	SlogP: 2.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0330414	Sterimol/B1: 2.52861	Sterimol/B2: 2.9393	Sterimol/B3: 3.72888
Sterimol/B4: 5.48352	Sterimol/L: 17.9975

Surface and Volume Properties
Accessible surface: 527.87	Positive charged surface: 328.013	Negative charged surface: 199.857	Volume: 264.375
Hydrophobic surface: 404.119	Hydrophilic surface: 123.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02161306
MAYBRIDGE-ZINC03134023