MMsINC Database Search


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MMsINC code: MMs02809984

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(N1CCCCC1)c1cccnc1

InChI:

InChI=1/C11H14N2O/c14-11(10-5-4-6-12-9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0064 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -0.92103	SlogP: 1.7077	Reactive groups: 0

Topological Properties
Globularity: 0.126106	Sterimol/B1: 2.69916	Sterimol/B2: 3.08878	Sterimol/B3: 3.69089
Sterimol/B4: 5.13492	Sterimol/L: 12.093

Surface and Volume Properties
Accessible surface: 392.46	Positive charged surface: 294.741	Negative charged surface: 97.7183	Volume: 192.125
Hydrophobic surface: 342.64	Hydrophilic surface: 49.82

Pharmacophoric Properties
Hydrogen bond donors: 0	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.