MMsINC Database Search


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MMsINC code: MMs00045279

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O1CCN(CC1)c1ncccc1CO

InChI:

InChI=1/C10H14N2O2/c13-8-9-2-1-3-11-10(9)12-4-6-14-7-5-12/h1-3,13H,4-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6328 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.42791	SlogP: 0.6769	Reactive groups: 0

Topological Properties
Globularity: 0.194774	Sterimol/B1: 3.39442	Sterimol/B2: 3.54082	Sterimol/B3: 3.62251
Sterimol/B4: 6.31232	Sterimol/L: 10.9239

Surface and Volume Properties
Accessible surface: 392.1	Positive charged surface: 324.051	Negative charged surface: 68.0494	Volume: 190.875
Hydrophobic surface: 308.265	Hydrophilic surface: 83.835

Pharmacophoric Properties
Hydrogen bond donors: 1	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.