MMsINC Database Search


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MMsINC code: MMs00465655

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

O(C(=O)C(O)C(N=[N+]=[N-])c1ccccc1)C

InChI:

InChI=1/C10H11N3O3/c1-16-10(15)9(14)8(12-13-11)7-5-3-2-4-6-7/h2-6,8-9,14H,1H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3723 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -1.73019	SlogP: 1.6674	Reactive groups: 1

Topological Properties
Globularity: 0.110843	Sterimol/B1: 3.02254	Sterimol/B2: 4.23027	Sterimol/B3: 4.25778
Sterimol/B4: 4.32858	Sterimol/L: 13.0318

Surface and Volume Properties
Accessible surface: 427.258	Positive charged surface: 247.386	Negative charged surface: 179.872	Volume: 201.5
Hydrophobic surface: 280.374	Hydrophilic surface: 146.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.