MMsINC Database Search


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MMsINC code: MMs03511492

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OC(=O)C1N(CCC1)Cc1ccncc1C

InChI:

InChI=1/C12H16N2O2/c1-9-7-13-5-4-10(9)8-14-6-2-3-11(14)12(15)16/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.33 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -0.70688	SlogP: 1.70542	Reactive groups: 0

Topological Properties
Globularity: 0.147226	Sterimol/B1: 2.27919	Sterimol/B2: 2.84128	Sterimol/B3: 3.96608
Sterimol/B4: 6.46299	Sterimol/L: 11.5792

Surface and Volume Properties
Accessible surface: 423.587	Positive charged surface: 323.367	Negative charged surface: 100.22	Volume: 217.25
Hydrophobic surface: 324.376	Hydrophilic surface: 99.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.