MMsINC Database Search


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MMsINC code: MMs01725370

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1N(CC)C(=O)NC1c1ccccc1

InChI:

InChI=1/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8678 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.1296	SlogP: 1.3949	Reactive groups: 0

Topological Properties
Globularity: 0.171478	Sterimol/B1: 2.48533	Sterimol/B2: 3.15999	Sterimol/B3: 4.50391
Sterimol/B4: 5.37015	Sterimol/L: 11.596

Surface and Volume Properties
Accessible surface: 400.673	Positive charged surface: 239.683	Negative charged surface: 160.989	Volume: 195.75
Hydrophobic surface: 277.3	Hydrophilic surface: 123.373

Pharmacophoric Properties
Hydrogen bond donors: 1	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.