MMsINC Database Search


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MMsINC code: MMs00630216

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O1C2(CCCCC2)C(CC1=O)c1nc[nH]c1

InChI:

InChI=1/C12H16N2O2/c15-11-6-9(10-7-13-8-14-10)12(16-11)4-2-1-3-5-12/h7-9H,1-6H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6138 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.96168	SlogP: 2.1431	Reactive groups: 0

Topological Properties
Globularity: 0.218637	Sterimol/B1: 2.83911	Sterimol/B2: 3.77663	Sterimol/B3: 4.00992
Sterimol/B4: 5.56544	Sterimol/L: 10.7271

Surface and Volume Properties
Accessible surface: 407.293	Positive charged surface: 298.547	Negative charged surface: 108.745	Volume: 209.75
Hydrophobic surface: 294.93	Hydrophilic surface: 112.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.