MMsINC Database Search


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MMsINC code: MMs00813752

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

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

InChI:

InChI=1/C8H9N3O2/c1-6(10-9)7-3-2-4-8(5-7)11(12)13/h2-5H,9H2,1H3/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7718 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -2.66807	SlogP: 1.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0861718	Sterimol/B1: 2.17017	Sterimol/B2: 2.26174	Sterimol/B3: 3.39096
Sterimol/B4: 6.29285	Sterimol/L: 10.7032

Surface and Volume Properties
Accessible surface: 362.794	Positive charged surface: 179.452	Negative charged surface: 183.342	Volume: 162.5
Hydrophobic surface: 200.429	Hydrophilic surface: 162.365

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.