MMsINC Database Search


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MMsINC code: MMs02361985

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O(CC)c1cc(ccc1)CC1=CNC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6852 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.6296	SlogP: 1.35107	Reactive groups: 0

Topological Properties
Globularity: 0.095035	Sterimol/B1: 2.83218	Sterimol/B2: 3.36051	Sterimol/B3: 4.13987
Sterimol/B4: 6.2463	Sterimol/L: 14.2994

Surface and Volume Properties
Accessible surface: 464.419	Positive charged surface: 294.29	Negative charged surface: 170.129	Volume: 231.875
Hydrophobic surface: 288.197	Hydrophilic surface: 176.222

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.