MMsINC Database Search


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MMsINC code: MMs01223642

Type: Ionized
Formula: C₈H₁₁FN₅+

SMILES:

Fc1ccc(NC(NC(=[NH2+])N)=N)cc1

InChI:

InChI=1/C8H10FN5/c9-5-1-3-6(4-2-5)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)=-94.1714 kcal/mol

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

Topological Properties
Globularity: 0.0312875	Sterimol/B1: 2.31084	Sterimol/B2: 2.47596	Sterimol/B3: 3.01331
Sterimol/B4: 5.00524	Sterimol/L: 13.6758

Surface and Volume Properties
Accessible surface: 398.864	Positive charged surface: 260.555	Negative charged surface: 138.309	Volume: 178.625
Hydrophobic surface: 197.029	Hydrophilic surface: 201.835

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:

MMs01223640
ENAMINE-ZINC00089365