MMsINC Database Search


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MMsINC code: MMs02135447

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

o1nc(cc1C)C(=O)NC1CCCCC1

InChI:

InChI=1/C11H16N2O2/c1-8-7-10(13-15-8)11(14)12-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5719 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.11481	SlogP: 2.04552	Reactive groups: 0

Topological Properties
Globularity: 0.0479733	Sterimol/B1: 3.04698	Sterimol/B2: 3.17248	Sterimol/B3: 3.60757
Sterimol/B4: 3.66198	Sterimol/L: 14.7715

Surface and Volume Properties
Accessible surface: 435.814	Positive charged surface: 284.933	Negative charged surface: 150.881	Volume: 206.625
Hydrophobic surface: 362.495	Hydrophilic surface: 73.319

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.