MMsINC Database Search


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MMsINC code: MMs03836475

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)9(10)11-12/h3-6,12H,2H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0613 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.82981	SlogP: 1.1798	Reactive groups: 0

Topological Properties
Globularity: 0.0113544	Sterimol/B1: 2.37525	Sterimol/B2: 2.37525	Sterimol/B3: 3.61189
Sterimol/B4: 4.02725	Sterimol/L: 14.0527

Surface and Volume Properties
Accessible surface: 398.511	Positive charged surface: 258.976	Negative charged surface: 139.536	Volume: 176.25
Hydrophobic surface: 234.856	Hydrophilic surface: 163.655

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.