MMsINC Database Search


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MMsINC code: MMs03327140

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

Oc1cc(ccc1)/C(=N/NC(OC)=O)/C

InChI:

InChI=1/C10H12N2O3/c1-7(11-12-10(14)15-2)8-4-3-5-9(13)6-8/h3-6,13H,1-2H3,(H,12,14)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7746 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.79128	SlogP: 1.4722	Reactive groups: 0

Topological Properties
Globularity: 0.0450932	Sterimol/B1: 1.99559	Sterimol/B2: 2.38699	Sterimol/B3: 3.32686
Sterimol/B4: 7.15814	Sterimol/L: 13.7958

Surface and Volume Properties
Accessible surface: 430.099	Positive charged surface: 283.222	Negative charged surface: 146.877	Volume: 196.375
Hydrophobic surface: 302.304	Hydrophilic surface: 127.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.