MMsINC Database Search


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MMsINC code: MMs01113027

Type: Neutral
Formula: C₁₆H₁₄N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N/C(/O)=C/1\C(CNC\1=O)c1ccccc1

InChI:

InChI=1/C16H14N4O5/c21-15-14(12(9-17-15)10-4-2-1-3-5-10)16(22)19-18-8-11-6-7-13(25-11)20(23)24/h1-8,12,19,22H,9H2,(H,17,21)/b16-14+,18-8+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7375 kcal/mol

Physical Properties
Molecular Weight: 342.311 g/mol	logS: -4.3069	SlogP: 1.7945	Reactive groups: 0

Topological Properties
Globularity: 0.0632318	Sterimol/B1: 2.47254	Sterimol/B2: 3.22885	Sterimol/B3: 4.69289
Sterimol/B4: 7.87337	Sterimol/L: 15.7231

Surface and Volume Properties
Accessible surface: 590.019	Positive charged surface: 329.081	Negative charged surface: 260.938	Volume: 295.625
Hydrophobic surface: 344.919	Hydrophilic surface: 245.1

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01113029
CHEMSTAR-ZINC04504216