MMsINC Database Search


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MMsINC code: MMs02676470

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O1CC(NC1=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O2/c15-12-14-9(7-16-12)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13H,5,7H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1029 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.10804	SlogP: 1.81877	Reactive groups: 0

Topological Properties
Globularity: 0.0735236	Sterimol/B1: 2.67741	Sterimol/B2: 2.89039	Sterimol/B3: 3.129
Sterimol/B4: 6.59222	Sterimol/L: 11.7425

Surface and Volume Properties
Accessible surface: 409.63	Positive charged surface: 250.129	Negative charged surface: 156.203	Volume: 203.375
Hydrophobic surface: 274.27	Hydrophilic surface: 135.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.