MMsINC Database Search


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MMsINC code: MMs00846559

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(CC)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C9H12N2O2/c1-3-13-9(12)11-8-5-4-7(2)6-10-8/h4-6H,3H2,1-2H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6529 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.20459	SlogP: 1.95842	Reactive groups: 0

Topological Properties
Globularity: 0.0146999	Sterimol/B1: 2.45283	Sterimol/B2: 2.50174	Sterimol/B3: 3.67618
Sterimol/B4: 4.07055	Sterimol/L: 14.3971

Surface and Volume Properties
Accessible surface: 406.159	Positive charged surface: 288.691	Negative charged surface: 117.468	Volume: 178.625
Hydrophobic surface: 302.921	Hydrophilic surface: 103.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.