MMsINC Database Search


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MMsINC code: MMs00706796

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)c1ncccc1

InChI:

InChI=1/C13H10N4O4/c18-12-5-4-9(7-11(12)17(20)21)8-15-16-13(19)10-3-1-2-6-14-10/h1-8,18H,(H,16,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.973 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -2.86121	SlogP: 1.4593	Reactive groups: 0

Topological Properties
Globularity: 0.00106136	Sterimol/B1: 2.12781	Sterimol/B2: 2.20608	Sterimol/B3: 3.50495
Sterimol/B4: 5.30189	Sterimol/L: 17.6069

Surface and Volume Properties
Accessible surface: 511.548	Positive charged surface: 277.487	Negative charged surface: 234.061	Volume: 245.375
Hydrophobic surface: 298.542	Hydrophilic surface: 213.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.