MMsINC Database Search


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MMsINC code: MMs00345324

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O1N=C(CC1C(=O)NCC=C)c1ccccc1O

InChI:

InChI=1/C13H14N2O3/c1-2-7-14-13(17)12-8-10(15-18-12)9-5-3-4-6-11(9)16/h2-6,12,16H,1,7-8H2,(H,14,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7104 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.25495	SlogP: 1.1874	Reactive groups: 0

Topological Properties
Globularity: 0.110105	Sterimol/B1: 2.22552	Sterimol/B2: 2.95463	Sterimol/B3: 4.40689
Sterimol/B4: 6.91366	Sterimol/L: 13.667

Surface and Volume Properties
Accessible surface: 488.7	Positive charged surface: 287.925	Negative charged surface: 200.775	Volume: 234.125
Hydrophobic surface: 302.617	Hydrophilic surface: 186.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.