MMsINC Database Search


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MMsINC code: MMs01223660

Type: Ionized
Formula: C₈H₁₁FN₅+

SMILES:

Fc1ccccc1NC(NC(=[NH2+])N)=N

InChI:

InChI=1/C8H10FN5/c9-5-3-1-2-4-6(5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-74.9741 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.43482	SlogP: -1.16423	Reactive groups: 0

Topological Properties
Globularity: 0.0235781	Sterimol/B1: 2.16355	Sterimol/B2: 2.4901	Sterimol/B3: 2.82421
Sterimol/B4: 5.28609	Sterimol/L: 13.5509

Surface and Volume Properties
Accessible surface: 395.262	Positive charged surface: 261.716	Negative charged surface: 133.546	Volume: 179.75
Hydrophobic surface: 193.634	Hydrophilic surface: 201.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs01223658
ENAMINE-ZINC00089761