MMsINC Database Search


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MMsINC code: MMs00124263

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)N)cccc2

InChI:

InChI=1/C13H14N2O3/c1-2-7-15-9-6-4-3-5-8(9)11(16)10(12(14)17)13(15)18/h3-6,16H,2,7H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8284 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.60041	SlogP: 1.1976	Reactive groups: 0

Topological Properties
Globularity: 0.0698593	Sterimol/B1: 2.76491	Sterimol/B2: 2.86016	Sterimol/B3: 3.08474
Sterimol/B4: 7.74768	Sterimol/L: 11.9177

Surface and Volume Properties
Accessible surface: 449.648	Positive charged surface: 276.326	Negative charged surface: 173.323	Volume: 227.625
Hydrophobic surface: 262.811	Hydrophilic surface: 186.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.