MMsINC Database Search


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MMsINC code: MMs01223640

Type: Neutral
Formula: C₈H₁₂FN₅+2

SMILES:

Fc1ccc(NC(=[NH2+])NC(=[NH2+])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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-90.9313 kcal/mol

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

Topological Properties
Globularity: 0.0473974	Sterimol/B1: 2.20231	Sterimol/B2: 3.0922	Sterimol/B3: 3.12707
Sterimol/B4: 4.85552	Sterimol/L: 12.8852

Surface and Volume Properties
Accessible surface: 398.063	Positive charged surface: 275.833	Negative charged surface: 122.23	Volume: 181.625
Hydrophobic surface: 183.633	Hydrophilic surface: 214.43

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

MMs01223642
ENAMINE-ZINC00089365