MMsINC Database Search


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MMsINC code: MMs03217940

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)CNc1ccccc1

InChI:

InChI=1/C9H12N2O2/c10-8(9(12)13)6-11-7-4-2-1-3-5-7/h1-5,8,11H,6,10H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7215 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.86854	SlogP: 0.5104	Reactive groups: 0

Topological Properties
Globularity: 0.0479714	Sterimol/B1: 2.78947	Sterimol/B2: 2.91302	Sterimol/B3: 3.43638
Sterimol/B4: 4.25111	Sterimol/L: 12.4236

Surface and Volume Properties
Accessible surface: 391.952	Positive charged surface: 240.959	Negative charged surface: 150.994	Volume: 175.875
Hydrophobic surface: 232.193	Hydrophilic surface: 159.759

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