MMsINC Database Search


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MMsINC code: MMs02212751

Type: Tautomer
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)=92.9599 kcal/mol

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

Topological Properties
Globularity: 0.143219	Sterimol/B1: 3.27858	Sterimol/B2: 3.72665	Sterimol/B3: 3.93923
Sterimol/B4: 6.07056	Sterimol/L: 10.749

Surface and Volume Properties
Accessible surface: 380.847	Positive charged surface: 223.124	Negative charged surface: 157.723	Volume: 182.875
Hydrophobic surface: 193.608	Hydrophilic surface: 187.239

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:

Parent related molecule:

MMs02212750
NCID-ZINC00001803