MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02511867

Type: Neutral
Formula: C₈H₇N₅O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/N1C(=NNC1=O)C

InChI:

InChI=1/C8H7N5O4/c1-5-10-11-8(14)12(5)9-4-6-2-3-7(17-6)13(15)16/h2-4H,1H3,(H,11,14)/b9-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.777 kcal/mol

Physical Properties
Molecular Weight: 237.175 g/mol	logS: -3.10874	SlogP: 0.8803	Reactive groups: 0

Topological Properties
Globularity: 0.250547	Sterimol/B1: 2.12728	Sterimol/B2: 4.39863	Sterimol/B3: 4.97654
Sterimol/B4: 5.7951	Sterimol/L: 10.6596

Surface and Volume Properties
Accessible surface: 396.021	Positive charged surface: 193.002	Negative charged surface: 203.018	Volume: 188.875
Hydrophobic surface: 179.428	Hydrophilic surface: 216.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.