MMsINC Database Search


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MMsINC code: MMs02102439

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O2/c16-13(15-5-7-17-8-6-15)11-9-14-12-4-2-1-3-10(11)12/h1-4,9,14H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7734 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.0064	SlogP: 1.6403	Reactive groups: 0

Topological Properties
Globularity: 0.104027	Sterimol/B1: 2.48004	Sterimol/B2: 3.14331	Sterimol/B3: 3.96098
Sterimol/B4: 5.90895	Sterimol/L: 13.1641

Surface and Volume Properties
Accessible surface: 436.423	Positive charged surface: 294.171	Negative charged surface: 137.191	Volume: 218.875
Hydrophobic surface: 351.823	Hydrophilic surface: 84.6

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.