MMsINC Database Search


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MMsINC code: MMs01072946

Type: Tautomer
Formula: C₈H₇N₃O₅

SMILES:

O1CCN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2815 kcal/mol

Physical Properties
Molecular Weight: 225.16 g/mol	logS: -2.74298	SlogP: 0.9739	Reactive groups: 0

Topological Properties
Globularity: 0.115536	Sterimol/B1: 3.05076	Sterimol/B2: 3.62578	Sterimol/B3: 4.09149
Sterimol/B4: 6.07216	Sterimol/L: 10.7263

Surface and Volume Properties
Accessible surface: 377.652	Positive charged surface: 206.409	Negative charged surface: 171.243	Volume: 178.375
Hydrophobic surface: 197.739	Hydrophilic surface: 179.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01072945
CHEMSTAR-ZINC00113418