MMsINC Database Search


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MMsINC code: MMs00005305

Type: Ionized
Formula: C₇H₈N₃O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C7H7N3O2/c8-7(9)5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3267 kcal/mol

Physical Properties
Molecular Weight: 166.16 g/mol	logS: -2.6036	SlogP: -0.9408	Reactive groups: 0

Topological Properties
Globularity: 0.0653341	Sterimol/B1: 2.29659	Sterimol/B2: 2.52162	Sterimol/B3: 2.94764
Sterimol/B4: 6.28733	Sterimol/L: 10.929

Surface and Volume Properties
Accessible surface: 341.747	Positive charged surface: 184.293	Negative charged surface: 157.455	Volume: 148.5
Hydrophobic surface: 137.558	Hydrophilic surface: 204.189

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

MMs00005304
ACROSORGANICS-ZINC00155927