MMsINC Database Search


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MMsINC code: MMs00445889

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)c1cc2c([nH]c(C)c2CCN)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3584 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.68396	SlogP: 1.67569	Reactive groups: 0

Topological Properties
Globularity: 0.0474946	Sterimol/B1: 2.56154	Sterimol/B2: 2.58784	Sterimol/B3: 2.91632
Sterimol/B4: 6.75803	Sterimol/L: 12.327

Surface and Volume Properties
Accessible surface: 436.245	Positive charged surface: 283.057	Negative charged surface: 148.194	Volume: 211.375
Hydrophobic surface: 244.523	Hydrophilic surface: 191.722

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.