MMsINC Database Search


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MMsINC code: MMs02420668

Type: Ionized
Formula: C₇H₉N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc([N+](=O)[O-])nc1

InChI:

InChI=1/C7H9N4O6/c12-1-3-4(13)5(14)6(17-3)10-2-8-7(9-10)11(15)16/h2-6,12-13H,1H2/q-1/t3-,4+,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5734 kcal/mol

Physical Properties
Molecular Weight: 245.171 g/mol	logS: -0.90547	SlogP: -1.6685	Reactive groups: 0

Topological Properties
Globularity: 0.109042	Sterimol/B1: 3.08355	Sterimol/B2: 3.18648	Sterimol/B3: 3.96659
Sterimol/B4: 4.95885	Sterimol/L: 12.8541

Surface and Volume Properties
Accessible surface: 399.298	Positive charged surface: 204.277	Negative charged surface: 195.021	Volume: 186
Hydrophobic surface: 149.152	Hydrophilic surface: 250.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02420667
NCID-ZINC04964008