MMsINC Database Search


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MMsINC code: MMs02211759

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)=53.2675 kcal/mol

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

Topological Properties
Globularity: 0.0726045	Sterimol/B1: 2.23581	Sterimol/B2: 2.8331	Sterimol/B3: 3.72644
Sterimol/B4: 4.57454	Sterimol/L: 12.841

Surface and Volume Properties
Accessible surface: 394.034	Positive charged surface: 255.645	Negative charged surface: 138.389	Volume: 177.375
Hydrophobic surface: 276.005	Hydrophilic surface: 118.029

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.