MMsINC Database Search


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

MMsINC code: MMs03545307

Type: Neutral
Formula: C₈H₈N₃O₂+

SMILES:

OC(=O)C(N[N+]#N)c1ccccc1

InChI:

InChI=1/C8H7N3O2/c9-11-10-7(8(12)13)6-4-2-1-3-5-6/h1-5,7,10H/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.739 kcal/mol

Physical Properties
Molecular Weight: 178.171 g/mol	logS: -1.06267	SlogP: 1.26548	Reactive groups: 1

Topological Properties
Globularity: 0.226428	Sterimol/B1: 3.08583	Sterimol/B2: 3.25556	Sterimol/B3: 3.5524
Sterimol/B4: 4.27063	Sterimol/L: 11.302

Surface and Volume Properties
Accessible surface: 367.954	Positive charged surface: 173.036	Negative charged surface: 194.918	Volume: 161.125
Hydrophobic surface: 192.32	Hydrophilic surface: 175.634

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs03545308
PUBCHEM-ZINC06116367