MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01223658

Type: Neutral
Formula: C₈H₁₂FN₅+2

SMILES:

Fc1ccccc1NC(=[NH2+])NC(=[NH2+])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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-87.6914 kcal/mol

Physical Properties
Molecular Weight: 197.217 g/mol	logS: -2.41043	SlogP: -2.9839	Reactive groups: 0

Topological Properties
Globularity: 0.0593325	Sterimol/B1: 2.26326	Sterimol/B2: 2.44712	Sterimol/B3: 3.60978
Sterimol/B4: 5.18042	Sterimol/L: 13.3886

Surface and Volume Properties
Accessible surface: 394.777	Positive charged surface: 279.33	Negative charged surface: 115.447	Volume: 180.875
Hydrophobic surface: 187.062	Hydrophilic surface: 207.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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:

Ions/Tautomers related molecules

MMs01223660
ENAMINE-ZINC00089761