MMsINC Database Search


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

MMsINC code: MMs00097822

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H9N3O3/c16-12(14-9-5-7-13-8-6-9)10-3-1-2-4-11(10)15(17)18/h1-8H,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9637 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -2.88696	SlogP: 2.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0181367	Sterimol/B1: 2.49766	Sterimol/B2: 2.56724	Sterimol/B3: 2.70649
Sterimol/B4: 6.7089	Sterimol/L: 13.4779

Surface and Volume Properties
Accessible surface: 431.237	Positive charged surface: 241.196	Negative charged surface: 190.041	Volume: 213.625
Hydrophobic surface: 316.287	Hydrophilic surface: 114.95

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: no related molecules available.