MMsINC Database Search


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MMsINC code: MMs00614868

Type: Neutral
Formula: C₁₃H₁₁N₃O₅

SMILES:

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

InChI:

InChI=1/C13H11N3O5/c17-12(9-4-2-1-3-5-9)13(18)15-14-8-10-6-7-11(21-10)16(19)20/h1-8,12,17H,(H,15,18)/b14-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.186 kcal/mol

Physical Properties
Molecular Weight: 289.247 g/mol	logS: -4.18867	SlogP: 1.467	Reactive groups: 0

Topological Properties
Globularity: 0.0819081	Sterimol/B1: 2.85191	Sterimol/B2: 2.93811	Sterimol/B3: 5.13666
Sterimol/B4: 5.74556	Sterimol/L: 15.7931

Surface and Volume Properties
Accessible surface: 527.81	Positive charged surface: 246.344	Negative charged surface: 281.466	Volume: 248.875
Hydrophobic surface: 294.846	Hydrophilic surface: 232.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.