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MMsINC code: MMs03080269

Type: Ionized
Formula: C₁₁H₁₄N₇O₅-

SMILES:

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

InChI:

InChI=1/C11H14N7O5/c12-11(13)18(22)9-5-8(14-2-15-9)17(3-16-5)10-7(21)6(20)4(1-19)23-10/h2-4,6-7,10,19-20,22H,1H2,(H3,12,13)/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)=45.9619 kcal/mol

Physical Properties
Molecular Weight: 324.277 g/mol	logS: -1.46677	SlogP: -1.93943	Reactive groups: 0

Topological Properties
Globularity: 0.069877	Sterimol/B1: 2.52866	Sterimol/B2: 3.57533	Sterimol/B3: 4.97515
Sterimol/B4: 6.03701	Sterimol/L: 16.0705

Surface and Volume Properties
Accessible surface: 512.219	Positive charged surface: 349.665	Negative charged surface: 162.555	Volume: 262.25
Hydrophobic surface: 175.146	Hydrophilic surface: 337.073

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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:

MMs03080268
PUBCHEM-ZINC03871184