MMsINC Database Search


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MMsINC code: MMs00139321

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)N)cccc2)C

InChI:

InChI=1/C12H12N2O3/c1-17-12(16)9-6-14(7-11(13)15)10-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3227 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.22908	SlogP: 1.1796	Reactive groups: 0

Topological Properties
Globularity: 0.051757	Sterimol/B1: 2.80653	Sterimol/B2: 2.89359	Sterimol/B3: 3.29274
Sterimol/B4: 7.52011	Sterimol/L: 12.5364

Surface and Volume Properties
Accessible surface: 448.851	Positive charged surface: 291.943	Negative charged surface: 150.932	Volume: 217.625
Hydrophobic surface: 295.341	Hydrophilic surface: 153.51

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.