MMsINC Database Search


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MMsINC code: MMs02806402

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)CCNC3=O

InChI:

InChI=1/C12H12N2O2/c1-16-7-2-3-9-8(6-7)11-10(14-9)4-5-13-12(11)15/h2-3,6,14H,4-5H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8263 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.20808	SlogP: 1.46237	Reactive groups: 0

Topological Properties
Globularity: 0.0214917	Sterimol/B1: 2.8299	Sterimol/B2: 2.92569	Sterimol/B3: 3.82104
Sterimol/B4: 4.94498	Sterimol/L: 13.741

Surface and Volume Properties
Accessible surface: 416.8	Positive charged surface: 300.721	Negative charged surface: 109.85	Volume: 200.875
Hydrophobic surface: 306.434	Hydrophilic surface: 110.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.