MMsINC Database Search


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MMsINC code: MMs02112714

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C1NC(=O)N(C=C1C(=O)C)Cc1ccccc1

InChI:

InChI=1/C13H12N2O3/c1-9(16)11-8-15(13(18)14-12(11)17)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2787 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.42326	SlogP: 1.4777	Reactive groups: 1

Topological Properties
Globularity: 0.11659	Sterimol/B1: 2.66547	Sterimol/B2: 3.3598	Sterimol/B3: 4.4923
Sterimol/B4: 5.57569	Sterimol/L: 12.8857

Surface and Volume Properties
Accessible surface: 435.418	Positive charged surface: 250.79	Negative charged surface: 184.628	Volume: 226.625
Hydrophobic surface: 290.455	Hydrophilic surface: 144.963

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.