MMsINC Database Search


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MMsINC code: MMs01205843

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1c(nn(c1C)-c1ccccc1)C1CC1

InChI:

InChI=1/C14H14N2O2/c1-9-12(14(17)18)13(10-7-8-10)15-16(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8345 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.43647	SlogP: 2.75632	Reactive groups: 0

Topological Properties
Globularity: 0.0782194	Sterimol/B1: 2.24665	Sterimol/B2: 2.9644	Sterimol/B3: 3.7711
Sterimol/B4: 7.02849	Sterimol/L: 13.0944

Surface and Volume Properties
Accessible surface: 474.888	Positive charged surface: 262.09	Negative charged surface: 212.798	Volume: 237.875
Hydrophobic surface: 332.265	Hydrophilic surface: 142.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01205844
COMGENEX-ZINC06773875