MMsINC Database Search


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MMsINC code: MMs01904100

Type: Neutral
Formula: C₁₂H₁₂N₄O₄

SMILES:

o1c2c(nc1N\C(=N\C(=O)C(OCC)=O)\N)cccc2

InChI:

InChI=1/C12H12N4O4/c1-2-19-10(18)9(17)15-11(13)16-12-14-7-5-3-4-6-8(7)20-12/h3-6H,2H2,1H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9658 kcal/mol

Physical Properties
Molecular Weight: 276.252 g/mol	logS: -3.98339	SlogP: 0.6441	Reactive groups: 0

Topological Properties
Globularity: 0.00837168	Sterimol/B1: 2.36615	Sterimol/B2: 2.38668	Sterimol/B3: 3.68655
Sterimol/B4: 7.20638	Sterimol/L: 15.643

Surface and Volume Properties
Accessible surface: 510.951	Positive charged surface: 334.437	Negative charged surface: 176.514	Volume: 241.625
Hydrophobic surface: 277.557	Hydrophilic surface: 233.394

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.