MMsINC Database Search


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MMsINC code: MMs02214352

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O(C)c1cc2c(N=C(NC2=O)C)cc1OC

InChI:

InChI=1/C11H12N2O3/c1-6-12-8-5-10(16-3)9(15-2)4-7(8)11(14)13-6/h4-5H,1-3H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7144 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -2.29957	SlogP: 1.4971	Reactive groups: 0

Topological Properties
Globularity: 0.0213232	Sterimol/B1: 2.37554	Sterimol/B2: 2.51183	Sterimol/B3: 4.71375
Sterimol/B4: 5.3697	Sterimol/L: 12.5098

Surface and Volume Properties
Accessible surface: 426.195	Positive charged surface: 318.857	Negative charged surface: 107.338	Volume: 203
Hydrophobic surface: 320.41	Hydrophilic surface: 105.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.