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MMsINC code: MMs02212750

Type: Neutral
Formula: C₈H₈N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CCNC1=O

InChI:

InChI=1/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8321 kcal/mol

Physical Properties
Molecular Weight: 224.176 g/mol	logS: -2.50738	SlogP: 0.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0118194	Sterimol/B1: 2.4248	Sterimol/B2: 2.45722	Sterimol/B3: 2.54288
Sterimol/B4: 6.07065	Sterimol/L: 13.8647

Surface and Volume Properties
Accessible surface: 419.332	Positive charged surface: 230.973	Negative charged surface: 188.359	Volume: 184.25
Hydrophobic surface: 192.034	Hydrophilic surface: 227.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules

MMs02212751
NCID-ZINC00001803