MMsINC Database Search


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MMsINC code: MMs02259670

Type: Neutral
Formula: C₆H₈N₃O+

SMILES:

O=C(N)c1ccc[n+](N)c1

InChI:

InChI=1/C6H7N3O/c7-6(10)5-2-1-3-9(8)4-5/h1-4H,8H2,(H-,7,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8623 kcal/mol

Physical Properties
Molecular Weight: 138.15 g/mol	logS: -0.3344	SlogP: -1.2132	Reactive groups: 0

Topological Properties
Globularity: 2.08822e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.56229
Sterimol/B4: 5.68671	Sterimol/L: 10.3142

Surface and Volume Properties
Accessible surface: 304.281	Positive charged surface: 214.477	Negative charged surface: 89.8036	Volume: 128.375
Hydrophobic surface: 102.498	Hydrophilic surface: 201.783

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

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Ions/Tautomers related molecules: no related molecules available.