MMsINC Database Search


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MMsINC code: MMs00012869

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OCCNC(=O)Nc1ccccc1

InChI:

InChI=1/C9H12N2O2/c12-7-6-10-9(13)11-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.026 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.22565	SlogP: 0.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0327642	Sterimol/B1: 2.95823	Sterimol/B2: 3.075	Sterimol/B3: 3.4465
Sterimol/B4: 4.25122	Sterimol/L: 13.5228

Surface and Volume Properties
Accessible surface: 396.592	Positive charged surface: 273.904	Negative charged surface: 122.688	Volume: 175.5
Hydrophobic surface: 281.396	Hydrophilic surface: 115.196

Pharmacophoric Properties
Hydrogen bond donors: 3	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.