MMsINC Database Search


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MMsINC code: MMs02380549

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O1C=2NC(=O)NC(=O)C=2C(C)C1c1ccccc1

InChI:

InChI=1/C13H12N2O3/c1-7-9-11(16)14-13(17)15-12(9)18-10(7)8-5-3-2-4-6-8/h2-7,10H,1H3,(H2,14,15,16,17)/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.992 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.79869	SlogP: 1.5405	Reactive groups: 0

Topological Properties
Globularity: 0.142247	Sterimol/B1: 2.24453	Sterimol/B2: 3.49758	Sterimol/B3: 4.00868
Sterimol/B4: 7.29317	Sterimol/L: 11.9436

Surface and Volume Properties
Accessible surface: 431.587	Positive charged surface: 246.79	Negative charged surface: 184.797	Volume: 220.75
Hydrophobic surface: 246.375	Hydrophilic surface: 185.212

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

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.