MMsINC Database Search


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MMsINC code: MMs02424217

Type: Neutral
Formula: C₁₂H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2)C#N

InChI:

InChI=1/C12H12N4O4/c13-1-6-3-16(11-7(6)2-14-5-15-11)12-10(19)9(18)8(4-17)20-12/h2-3,5,8-10,12,17-19H,4H2/t8-,9+,10+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.882 kcal/mol

Physical Properties
Molecular Weight: 276.252 g/mol	logS: -1.62423	SlogP: -0.990016	Reactive groups: 0

Topological Properties
Globularity: 0.0749366	Sterimol/B1: 3.128	Sterimol/B2: 3.4894	Sterimol/B3: 5.29434
Sterimol/B4: 5.67922	Sterimol/L: 12.3324

Surface and Volume Properties
Accessible surface: 468.746	Positive charged surface: 321.3	Negative charged surface: 141.794	Volume: 235
Hydrophobic surface: 176.013	Hydrophilic surface: 292.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02424218
NCID-ZINC04984261