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MMsINC code: MMs03175166

Type: Ionized
Formula: C₁₀H₁₁N₈O₃-

SMILES:

O1C(CN=[N+]=[N-])C(O)C([O-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H11N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,19H,1H2,(H2,11,13,14)/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)=48.1128 kcal/mol

Physical Properties
Molecular Weight: 291.251 g/mol	logS: -1.40286	SlogP: -0.1283	Reactive groups: 1

Topological Properties
Globularity: 0.0982093	Sterimol/B1: 2.20224	Sterimol/B2: 3.06341	Sterimol/B3: 4.44863
Sterimol/B4: 7.15535	Sterimol/L: 13.2755

Surface and Volume Properties
Accessible surface: 466.163	Positive charged surface: 284.021	Negative charged surface: 182.142	Volume: 236.125
Hydrophobic surface: 140.632	Hydrophilic surface: 325.531

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03175165
PUBCHEM-ZINC04822357