MMsINC Database Search


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

MMsINC code: MMs00272092

Type: Neutral
Formula: C₁₆H₁₃N₃O₅

SMILES:

o1cccc1C(NC(=O)C)c1cc([N+](=O)[O-])c2c(nccc2)c1O

InChI:

InChI=1/C16H13N3O5/c1-9(20)18-14(13-5-3-7-24-13)11-8-12(19(22)23)10-4-2-6-17-15(10)16(11)21/h2-8,14,21H,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.001 kcal/mol

Physical Properties
Molecular Weight: 327.296 g/mol	logS: -4.07466	SlogP: 2.7626	Reactive groups: 0

Topological Properties
Globularity: 0.20981	Sterimol/B1: 2.08166	Sterimol/B2: 2.46136	Sterimol/B3: 5.93907
Sterimol/B4: 8.31381	Sterimol/L: 13.1754

Surface and Volume Properties
Accessible surface: 523.532	Positive charged surface: 280.585	Negative charged surface: 238.098	Volume: 282.5
Hydrophobic surface: 364.7	Hydrophilic surface: 158.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.