MMsINC Database Search


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MMsINC code: MMs02254480

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)C(N)C(C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1734 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.59878	SlogP: 1.6833	Reactive groups: 0

Topological Properties
Globularity: 0.105792	Sterimol/B1: 2.37723	Sterimol/B2: 3.80022	Sterimol/B3: 4.69509
Sterimol/B4: 4.78249	Sterimol/L: 12.7711

Surface and Volume Properties
Accessible surface: 418.604	Positive charged surface: 240.834	Negative charged surface: 173.136	Volume: 209.375
Hydrophobic surface: 236.294	Hydrophilic surface: 182.31

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.