MMsINC Database Search


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MMsINC code: MMs00490240

Type: Neutral
Formula: C₆H₇N₃O₂

SMILES:

O=[N+]([O-])Nc1ncccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6592 kcal/mol

Physical Properties
Molecular Weight: 153.141 g/mol	logS: -1.08599	SlogP: 0.99362	Reactive groups: 1

Topological Properties
Globularity: 0.0234577	Sterimol/B1: 2.05532	Sterimol/B2: 2.10141	Sterimol/B3: 2.512
Sterimol/B4: 6.66172	Sterimol/L: 10.4484

Surface and Volume Properties
Accessible surface: 321.055	Positive charged surface: 167.945	Negative charged surface: 153.111	Volume: 134.125
Hydrophobic surface: 202.211	Hydrophilic surface: 118.844

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