MMsINC Database Search


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MMsINC code: MMs00095262

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

OCCn1c2c(nc1C)cccc2

InChI:

InChI=1/C10H12N2O/c1-8-11-9-4-2-3-5-10(9)12(8)6-7-13/h2-5,13H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7791 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.48834	SlogP: 1.60342	Reactive groups: 0

Topological Properties
Globularity: 0.0737811	Sterimol/B1: 2.51679	Sterimol/B2: 2.75029	Sterimol/B3: 2.77876
Sterimol/B4: 6.28666	Sterimol/L: 11.1724

Surface and Volume Properties
Accessible surface: 380.939	Positive charged surface: 242.396	Negative charged surface: 138.543	Volume: 178.625
Hydrophobic surface: 301.062	Hydrophilic surface: 79.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.