MMsINC Database Search


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MMsINC code: MMs00552982

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)COc1ccccc1

InChI:

InChI=1/C13H11N3O5/c17-12(9-20-10-4-2-1-3-5-10)15-14-8-11-6-7-13(21-11)16(18)19/h1-8H,9H2,(H,15,17)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.202 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -4.46803	SlogP: 1.7169	Reactive groups: 0

Topological Properties
Globularity: 0.00635747	Sterimol/B1: 2.43557	Sterimol/B2: 2.4568	Sterimol/B3: 4.48002
Sterimol/B4: 5.86471	Sterimol/L: 15.8716

Surface and Volume Properties
Accessible surface: 516.87	Positive charged surface: 260.544	Negative charged surface: 256.326	Volume: 249.875
Hydrophobic surface: 325.004	Hydrophilic surface: 191.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.