MMsINC Database Search


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MMsINC code: MMs00326682

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O1c2c(OCC1/C(=N\O)/N)cccc2

InChI:

InChI=1/C9H10N2O3/c10-9(11-12)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8,12H,5H2,(H2,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6804 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.72826	SlogP: 0.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0658522	Sterimol/B1: 2.87521	Sterimol/B2: 3.22694	Sterimol/B3: 3.51487
Sterimol/B4: 4.11326	Sterimol/L: 12.6004

Surface and Volume Properties
Accessible surface: 386.498	Positive charged surface: 250.936	Negative charged surface: 135.561	Volume: 173.625
Hydrophobic surface: 237.252	Hydrophilic surface: 149.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.