MMsINC Database Search


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MMsINC code: MMs02898826

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O=C1N(CC(=O)NNC(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C13H13N3O5/c1-2-21-13(20)15-14-10(17)7-16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H,14,17)(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6652 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -2.79582	SlogP: 0.0599	Reactive groups: 0

Topological Properties
Globularity: 0.0506933	Sterimol/B1: 2.02349	Sterimol/B2: 3.98898	Sterimol/B3: 4.00595
Sterimol/B4: 5.35129	Sterimol/L: 17.7483

Surface and Volume Properties
Accessible surface: 529.021	Positive charged surface: 313.928	Negative charged surface: 215.093	Volume: 252.875
Hydrophobic surface: 302.612	Hydrophilic surface: 226.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.