MMsINC Database Search


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MMsINC code: MMs00844524

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

Oc1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C10H12N2O/c1-3-12-7(2)11-9-6-8(13)4-5-10(9)12/h4-6,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.177 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.65614	SlogP: 2.33662	Reactive groups: 0

Topological Properties
Globularity: 0.0679199	Sterimol/B1: 2.11172	Sterimol/B2: 2.26838	Sterimol/B3: 3.44865
Sterimol/B4: 5.94141	Sterimol/L: 11.0849

Surface and Volume Properties
Accessible surface: 378.049	Positive charged surface: 241.504	Negative charged surface: 136.546	Volume: 179.625
Hydrophobic surface: 277.416	Hydrophilic surface: 100.633

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.