MMsINC Database Search


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MMsINC code: MMs03826347

Type: Ionized
Formula: C₁₀H₉N₄O₅-

SMILES:

O1C(C=O)C(O)C([O-])C1n1c2ncnc(O)c2nc1

InChI:

InChI=1/C10H9N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16H,(H,11,12,18)/q-1/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8776 kcal/mol

Physical Properties
Molecular Weight: 265.205 g/mol	logS: -1.18646	SlogP: -1.1163	Reactive groups: 1

Topological Properties
Globularity: 0.0999713	Sterimol/B1: 2.50231	Sterimol/B2: 3.60202	Sterimol/B3: 4.07277
Sterimol/B4: 5.54864	Sterimol/L: 13.0846

Surface and Volume Properties
Accessible surface: 426.992	Positive charged surface: 259.371	Negative charged surface: 167.621	Volume: 211.5
Hydrophobic surface: 138.499	Hydrophilic surface: 288.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03826346
PUBCHEM-ZINC06622431