MMsINC Database Search


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MMsINC code: MMs03334468

Type: Ionized
Formula: C₉H₁₀N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2NN=NC(=O)c2nc1

InChI:

InChI=1/C9H10N5O5/c15-1-3-5(16)6(17)9(19-3)14-2-10-4-7(14)11-13-12-8(4)18/h2-3,5-6,9,15-16H,1H2,(H,11,12,18)/q-1/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6021 kcal/mol

Physical Properties
Molecular Weight: 268.209 g/mol	logS: -0.25934	SlogP: -1.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0568754	Sterimol/B1: 2.2394	Sterimol/B2: 2.90055	Sterimol/B3: 3.17779
Sterimol/B4: 6.49535	Sterimol/L: 13.235

Surface and Volume Properties
Accessible surface: 416.397	Positive charged surface: 227.954	Negative charged surface: 188.443	Volume: 207.875
Hydrophobic surface: 206.774	Hydrophilic surface: 209.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	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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Parent related molecule:

MMs03334467
PUBCHEM-ZINC05647655