MMsINC Database Search


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MMsINC code: MMs00002930

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)C(N)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7671 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.29102	SlogP: 1.49187	Reactive groups: 0

Topological Properties
Globularity: 0.0696658	Sterimol/B1: 2.32542	Sterimol/B2: 2.90447	Sterimol/B3: 3.3859
Sterimol/B4: 7.73814	Sterimol/L: 12.0514

Surface and Volume Properties
Accessible surface: 432.969	Positive charged surface: 285.451	Negative charged surface: 142.768	Volume: 214.25
Hydrophobic surface: 283.138	Hydrophilic surface: 149.831

Pharmacophoric Properties
Hydrogen bond donors: 3	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.