MMsINC Database Search


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MMsINC code: MMs02898957

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC)c1ccccc1/C(=N\O)/N

InChI:

InChI=1/C9H12N2O2/c1-2-13-8-6-4-3-5-7(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)=56.5647 kcal/mol

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

Topological Properties
Globularity: 0.0224941	Sterimol/B1: 2.37683	Sterimol/B2: 2.37815	Sterimol/B3: 5.10467
Sterimol/B4: 5.58837	Sterimol/L: 10.8332

Surface and Volume Properties
Accessible surface: 383.791	Positive charged surface: 257.58	Negative charged surface: 126.211	Volume: 176.875
Hydrophobic surface: 240.776	Hydrophilic surface: 143.015

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.