MMsINC Database Search


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

MMsINC code: MMs00599551

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C(NCc1ncccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H11N3O3/c17-13(15-9-11-5-1-2-7-14-11)10-4-3-6-12(8-10)16(18)19/h1-8H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3881 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.98392	SlogP: 2.1862	Reactive groups: 0

Topological Properties
Globularity: 0.0476133	Sterimol/B1: 2.41079	Sterimol/B2: 4.17857	Sterimol/B3: 4.4119
Sterimol/B4: 4.77595	Sterimol/L: 16.0176

Surface and Volume Properties
Accessible surface: 483.097	Positive charged surface: 248.056	Negative charged surface: 235.04	Volume: 231.5
Hydrophobic surface: 339.335	Hydrophilic surface: 143.762

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.