MMsINC Database Search


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MMsINC code: MMs02101670

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

o1nc(cc1CNC(=O)C)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.821 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.7832	SlogP: 2.2527	Reactive groups: 0

Topological Properties
Globularity: 0.0413702	Sterimol/B1: 2.29104	Sterimol/B2: 2.46689	Sterimol/B3: 4.45226
Sterimol/B4: 5.35021	Sterimol/L: 17.1128

Surface and Volume Properties
Accessible surface: 493.419	Positive charged surface: 305.18	Negative charged surface: 188.239	Volume: 233.75
Hydrophobic surface: 389.069	Hydrophilic surface: 104.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.