MMsINC Database Search


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MMsINC code: MMs03224979

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(C\C(=N\O)\C)c1ncccc1

InChI:

InChI=1/C9H12N2O2/c1-7(11-13)6-9(12)8-4-2-3-5-10-8/h2-5,9,12-13H,6H2,1H3/b11-7-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7988 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.08653	SlogP: 1.4507	Reactive groups: 0

Topological Properties
Globularity: 0.116248	Sterimol/B1: 2.34749	Sterimol/B2: 2.4816	Sterimol/B3: 3.71234
Sterimol/B4: 5.1566	Sterimol/L: 11.7872

Surface and Volume Properties
Accessible surface: 393.08	Positive charged surface: 254.236	Negative charged surface: 138.844	Volume: 175.75
Hydrophobic surface: 277.984	Hydrophilic surface: 115.096

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.