MMsINC Database Search


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MMsINC code: MMs03181458

Type: Ionized
Formula: C₈H₁₁N₄O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1cnc([N+](=O)[O-])c1N

InChI:

InChI=1/C8H11N4O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-14H,1,9H2/q-1/t3-,4+,5-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9949 kcal/mol

Physical Properties
Molecular Weight: 259.198 g/mol	logS: -0.65285	SlogP: -1.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0784358	Sterimol/B1: 2.50317	Sterimol/B2: 3.00352	Sterimol/B3: 3.30916
Sterimol/B4: 6.35051	Sterimol/L: 12.5383

Surface and Volume Properties
Accessible surface: 413.072	Positive charged surface: 230.465	Negative charged surface: 182.608	Volume: 200
Hydrophobic surface: 152.618	Hydrophilic surface: 260.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03181457
PUBCHEM-ZINC04879887