MMsINC Database Search


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

MMsINC code: MMs02817033

Type: Neutral
Formula: C₉H₇N₃O₃

SMILES:

O=C1NNC(=O)c2c1c(NC=O)ccc2

InChI:

InChI=1/C9H7N3O3/c13-4-10-6-3-1-2-5-7(6)9(15)12-11-8(5)14/h1-4H,(H,10,13)(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2714 kcal/mol

Physical Properties
Molecular Weight: 205.173 g/mol	logS: -2.03627	SlogP: -0.3569	Reactive groups: 0

Topological Properties
Globularity: 0.00968144	Sterimol/B1: 2.1533	Sterimol/B2: 2.48584	Sterimol/B3: 2.60001
Sterimol/B4: 6.6597	Sterimol/L: 10.7421

Surface and Volume Properties
Accessible surface: 353.56	Positive charged surface: 216.445	Negative charged surface: 137.115	Volume: 169.875
Hydrophobic surface: 138.144	Hydrophilic surface: 215.416

Pharmacophoric Properties
Hydrogen bond donors: 3	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.