MMsINC Database Search


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MMsINC code: MMs00062004

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)C1NCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1926 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.74791	SlogP: 1.53317	Reactive groups: 0

Topological Properties
Globularity: 0.0416148	Sterimol/B1: 2.43383	Sterimol/B2: 2.70845	Sterimol/B3: 2.92427
Sterimol/B4: 6.14645	Sterimol/L: 13.0101

Surface and Volume Properties
Accessible surface: 416.78	Positive charged surface: 259.272	Negative charged surface: 151.664	Volume: 202.5
Hydrophobic surface: 258.555	Hydrophilic surface: 158.225

Pharmacophoric Properties
Hydrogen bond donors: 4	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.