MMsINC Database Search


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MMsINC code: MMs03294150

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)C(=O)NCCO

InChI:

InChI=1/C12H15N3O5/c1-20-9-4-2-3-8(7-9)10(17)14-15-12(19)11(18)13-5-6-16/h2-4,7,16H,5-6H2,1H3,(H,13,18)(H,14,17)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6884 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -1.83591	SlogP: -1.4353	Reactive groups: 0

Topological Properties
Globularity: 0.00736053	Sterimol/B1: 2.60474	Sterimol/B2: 2.71298	Sterimol/B3: 3.4803
Sterimol/B4: 4.71669	Sterimol/L: 19.2471

Surface and Volume Properties
Accessible surface: 529.156	Positive charged surface: 350.615	Negative charged surface: 178.541	Volume: 251.125
Hydrophobic surface: 317.507	Hydrophilic surface: 211.649

Pharmacophoric Properties
Hydrogen bond donors: 4	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.