MMsINC Database Search


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MMsINC code: MMs01730636

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)=108.749 kcal/mol

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

Topological Properties
Globularity: 0.00200474	Sterimol/B1: 2.37397	Sterimol/B2: 2.37612	Sterimol/B3: 3.95398
Sterimol/B4: 4.94607	Sterimol/L: 19.1756

Surface and Volume Properties
Accessible surface: 544.716	Positive charged surface: 270.355	Negative charged surface: 274.36	Volume: 250.125
Hydrophobic surface: 330.666	Hydrophilic surface: 214.05

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.