MMsINC Database Search


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MMsINC code: MMs00566153

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O(CC)c1cc2nc([nH]c2cc1)CO

InChI:

InChI=1/C10H12N2O2/c1-2-14-7-3-4-8-9(5-7)12-10(6-13)11-8/h3-5,13H,2,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8324 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.78501	SlogP: 1.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0140597	Sterimol/B1: 2.37535	Sterimol/B2: 2.3764	Sterimol/B3: 3.22829
Sterimol/B4: 4.62102	Sterimol/L: 14.9554

Surface and Volume Properties
Accessible surface: 410.227	Positive charged surface: 286.659	Negative charged surface: 123.568	Volume: 185.625
Hydrophobic surface: 274.736	Hydrophilic surface: 135.491

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.