MMsINC Database Search


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MMsINC code: MMs00756507

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9695 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -2.56011	SlogP: 2.1847	Reactive groups: 0

Topological Properties
Globularity: 0.016558	Sterimol/B1: 2.44388	Sterimol/B2: 2.4515	Sterimol/B3: 4.98205
Sterimol/B4: 5.40154	Sterimol/L: 11.0509

Surface and Volume Properties
Accessible surface: 385.664	Positive charged surface: 232.984	Negative charged surface: 146.617	Volume: 182.375
Hydrophobic surface: 274.459	Hydrophilic surface: 111.205

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.