MMsINC Database Search


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MMsINC code: MMs02191449

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C13H11N3O3/c17-10-3-4-11(12(18)6-10)13(19)16-15-8-9-2-1-5-14-7-9/h1-8,17-18H,(H,16,19)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6863 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -1.55611	SlogP: 1.2567	Reactive groups: 0

Topological Properties
Globularity: 0.00241236	Sterimol/B1: 2.1905	Sterimol/B2: 2.20489	Sterimol/B3: 3.35003
Sterimol/B4: 5.0029	Sterimol/L: 16.8901

Surface and Volume Properties
Accessible surface: 483.822	Positive charged surface: 313.896	Negative charged surface: 169.927	Volume: 233.25
Hydrophobic surface: 306.195	Hydrophilic surface: 177.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.