MMsINC Database Search


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MMsINC code: MMs02342616

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC1NC(=O)/C(/C1)=C/N(Cc1ccccc1)C=O

InChI:

InChI=1/C13H14N2O3/c16-9-15(7-10-4-2-1-3-5-10)8-11-6-12(17)14-13(11)18/h1-5,8-9,12,17H,6-7H2,(H,14,18)/b11-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7773 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.48498	SlogP: 0.6336	Reactive groups: 0

Topological Properties
Globularity: 0.0535492	Sterimol/B1: 3.03383	Sterimol/B2: 3.6665	Sterimol/B3: 3.8514
Sterimol/B4: 4.77918	Sterimol/L: 14.457

Surface and Volume Properties
Accessible surface: 454.263	Positive charged surface: 281.848	Negative charged surface: 172.414	Volume: 232.125
Hydrophobic surface: 278.357	Hydrophilic surface: 175.906

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.