MMsINC Database Search


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MMsINC code: MMs03251030

Type: Neutral
Formula: C₆H₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C6H7N3O2/c1-8-4-5(9(10)11)2-3-6(8)7/h2-4,7H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9844 kcal/mol

Physical Properties
Molecular Weight: 154.149 g/mol	logS: -0.81873	SlogP: 0.3607	Reactive groups: 0

Topological Properties
Globularity: 0.0189348	Sterimol/B1: 2.10083	Sterimol/B2: 2.38654	Sterimol/B3: 2.51315
Sterimol/B4: 5.7753	Sterimol/L: 10.0713

Surface and Volume Properties
Accessible surface: 321.458	Positive charged surface: 197.825	Negative charged surface: 123.633	Volume: 136.125
Hydrophobic surface: 139.625	Hydrophilic surface: 181.833

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

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Ions/Tautomers related molecules: no related molecules available.