MMsINC Database Search


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MMsINC code: MMs01675198

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\Nc1ccccc1C

InChI:

InChI=1/C12H11N3O3/c1-9-4-2-3-5-11(9)14-13-8-10-6-7-12(18-10)15(16)17/h2-8,14H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6749 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -4.02044	SlogP: 2.94222	Reactive groups: 0

Topological Properties
Globularity: 0.00404292	Sterimol/B1: 2.10219	Sterimol/B2: 2.24615	Sterimol/B3: 2.51202
Sterimol/B4: 6.76505	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 480.029	Positive charged surface: 239.089	Negative charged surface: 240.94	Volume: 226.375
Hydrophobic surface: 335.713	Hydrophilic surface: 144.316

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.