MMsINC Database Search


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MMsINC code: MMs00284758

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

Oc1ccccc1\C=N\NC(=O)C(=O)NCCOC

InChI:

InChI=1/C12H15N3O4/c1-19-7-6-13-11(17)12(18)15-14-8-9-4-2-3-5-10(9)16/h2-5,8,16H,6-7H2,1H3,(H,13,17)(H,15,18)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5834 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -1.72351	SlogP: -0.3951	Reactive groups: 0

Topological Properties
Globularity: 0.0122033	Sterimol/B1: 2.3672	Sterimol/B2: 2.66197	Sterimol/B3: 3.43923
Sterimol/B4: 5.74716	Sterimol/L: 18.0383

Surface and Volume Properties
Accessible surface: 526.023	Positive charged surface: 377.407	Negative charged surface: 148.615	Volume: 247.375
Hydrophobic surface: 353.125	Hydrophilic surface: 172.898

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.