MMsINC Database Search


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MMsINC code: MMs00139738

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=Cc1c2c(n(c1)CCC(=O)N)cccc2

InChI:

InChI=1/C12H12N2O2/c13-12(16)5-6-14-7-9(8-15)10-3-1-2-4-11(10)14/h1-4,7-8H,5-6H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3645 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.73538	SlogP: 1.5956	Reactive groups: 1

Topological Properties
Globularity: 0.0710465	Sterimol/B1: 2.87691	Sterimol/B2: 3.14743	Sterimol/B3: 3.30566
Sterimol/B4: 7.55734	Sterimol/L: 12.5176

Surface and Volume Properties
Accessible surface: 426.458	Positive charged surface: 251.885	Negative charged surface: 168.729	Volume: 206.75
Hydrophobic surface: 241.449	Hydrophilic surface: 185.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.