MMsINC Database Search


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MMsINC code: MMs00775449

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(-c2ccccc2)c(nc1)N

InChI:

InChI=1/C11H9N3O2/c12-11-10(8-4-2-1-3-5-8)6-9(7-13-11)14(15)16/h1-7H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9155 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -3.37549	SlogP: 2.239	Reactive groups: 0

Topological Properties
Globularity: 0.0615703	Sterimol/B1: 2.79321	Sterimol/B2: 2.89103	Sterimol/B3: 3.72694
Sterimol/B4: 5.39771	Sterimol/L: 13.0135

Surface and Volume Properties
Accessible surface: 399.397	Positive charged surface: 204.539	Negative charged surface: 190.886	Volume: 193.375
Hydrophobic surface: 246.536	Hydrophilic surface: 152.861

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.