MMsINC Database Search


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MMsINC code: MMs00000166

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1NC(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C11H12N2O2/c14-10-7-6-9(13-10)11(15)12-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5497 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.99207	SlogP: 0.9037	Reactive groups: 0

Topological Properties
Globularity: 0.0385729	Sterimol/B1: 2.5646	Sterimol/B2: 3.43867	Sterimol/B3: 3.54529
Sterimol/B4: 4.09942	Sterimol/L: 13.4951

Surface and Volume Properties
Accessible surface: 412.37	Positive charged surface: 251.347	Negative charged surface: 161.023	Volume: 193.625
Hydrophobic surface: 297.146	Hydrophilic surface: 115.224

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