MMsINC Database Search


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

MMsINC code: MMs02171421

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C(NCc1ccccc1)c1[nH]c2c(c1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C16H13N3O3/c20-16(17-10-11-5-2-1-3-6-11)13-9-12-7-4-8-14(19(21)22)15(12)18-13/h1-9,18H,10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8653 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.53196	SlogP: 3.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0475215	Sterimol/B1: 3.61721	Sterimol/B2: 3.61764	Sterimol/B3: 4.15748
Sterimol/B4: 6.22401	Sterimol/L: 15.91

Surface and Volume Properties
Accessible surface: 533.485	Positive charged surface: 250.029	Negative charged surface: 277.198	Volume: 269.25
Hydrophobic surface: 393.208	Hydrophilic surface: 140.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.