MMsINC Database Search


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MMsINC code: MMs00088623

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCCCC1)c1cc(N)ccc1

InChI:

InChI=1/C12H16N2O/c13-11-6-4-5-10(9-11)12(15)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1113 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.90005	SlogP: 1.8949	Reactive groups: 0

Topological Properties
Globularity: 0.127432	Sterimol/B1: 2.51832	Sterimol/B2: 2.75922	Sterimol/B3: 4.05189
Sterimol/B4: 5.30384	Sterimol/L: 12.3567

Surface and Volume Properties
Accessible surface: 418.315	Positive charged surface: 296.885	Negative charged surface: 121.43	Volume: 209.5
Hydrophobic surface: 323.474	Hydrophilic surface: 94.841

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