MMsINC Database Search


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MMsINC code: MMs00255147

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

O(C)c1cc2nc([nH]c2cc1)NC(OC)=O

InChI:

InChI=1/C10H11N3O3/c1-15-6-3-4-7-8(5-6)12-9(11-7)13-10(14)16-2/h3-5H,1-2H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2892 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -2.73561	SlogP: 1.7498	Reactive groups: 0

Topological Properties
Globularity: 0.00767515	Sterimol/B1: 2.37445	Sterimol/B2: 2.37728	Sterimol/B3: 3.64579
Sterimol/B4: 4.13946	Sterimol/L: 16.3285

Surface and Volume Properties
Accessible surface: 436.074	Positive charged surface: 320.702	Negative charged surface: 115.371	Volume: 196.625
Hydrophobic surface: 301.329	Hydrophilic surface: 134.745

Pharmacophoric Properties
Hydrogen bond donors: 3	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.