MMsINC Database Search


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MMsINC code: MMs03175164

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)=44.7754 kcal/mol

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

Topological Properties
Globularity: 0.101787	Sterimol/B1: 2.21401	Sterimol/B2: 3.49143	Sterimol/B3: 5.08839
Sterimol/B4: 5.65772	Sterimol/L: 15.6589

Surface and Volume Properties
Accessible surface: 487.462	Positive charged surface: 294.046	Negative charged surface: 193.416	Volume: 238.25
Hydrophobic surface: 162.552	Hydrophilic surface: 324.91

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:

MMs03175163
PUBCHEM-ZINC04822355