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MMsINC code: MMs03334437

Type: Neutral
Formula: C₉H₁₁N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2NN=NC(=O)c2nc1

InChI:

InChI=1/C9H11N5O5/c15-1-3-5(16)6(17)9(19-3)14-2-10-4-7(14)11-13-12-8(4)18/h2-3,5-6,9,15-17H,1H2,(H,11,12,18)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.648 kcal/mol

Physical Properties
Molecular Weight: 269.217 g/mol	logS: -0.18782	SlogP: -1.477	Reactive groups: 0

Topological Properties
Globularity: 0.118379	Sterimol/B1: 2.10264	Sterimol/B2: 2.93722	Sterimol/B3: 3.85026
Sterimol/B4: 5.34282	Sterimol/L: 13.1614

Surface and Volume Properties
Accessible surface: 432.143	Positive charged surface: 271.494	Negative charged surface: 160.649	Volume: 212.375
Hydrophobic surface: 181.777	Hydrophilic surface: 250.366

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs03334438
PUBCHEM-ZINC05647629