MMsINC Database Search


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MMsINC code: MMs02660939

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

O=[N+]([O-])c1ncn(c1)-c1ccccc1C

InChI:

InChI=1/C10H9N3O2/c1-8-4-2-3-5-9(8)12-6-10(11-7-12)13(14)15/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8771 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -2.96893	SlogP: 2.08892	Reactive groups: 0

Topological Properties
Globularity: 0.062394	Sterimol/B1: 2.19498	Sterimol/B2: 2.53769	Sterimol/B3: 3.48876
Sterimol/B4: 6.47624	Sterimol/L: 12.9182

Surface and Volume Properties
Accessible surface: 391.714	Positive charged surface: 180.692	Negative charged surface: 211.022	Volume: 182.875
Hydrophobic surface: 260.35	Hydrophilic surface: 131.364

Pharmacophoric Properties
Hydrogen bond donors: 0	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.