MMsINC Database Search


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MMsINC code: MMs00353412

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)c1ccccc1)/C

InChI:

InChI=1/C13H11N3O4/c1-9(11-7-8-12(20-11)16(18)19)14-15-13(17)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,17)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.602 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.69737	SlogP: 2.3418	Reactive groups: 0

Topological Properties
Globularity: 0.002995	Sterimol/B1: 2.01628	Sterimol/B2: 2.0986	Sterimol/B3: 2.51199
Sterimol/B4: 5.8333	Sterimol/L: 17.4872

Surface and Volume Properties
Accessible surface: 502.688	Positive charged surface: 226.405	Negative charged surface: 276.284	Volume: 244
Hydrophobic surface: 333.88	Hydrophilic surface: 168.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.