MMsINC Database Search


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

MMsINC code: MMs01674164

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

O(CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1cc(ccc1)C#N

InChI:

InChI=1/C16H13N3O4/c1-11-5-6-14(15(7-11)19(21)22)18-16(20)10-23-13-4-2-3-12(8-13)9-17/h2-8H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.54 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -5.04677	SlogP: 2.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0108726	Sterimol/B1: 2.59336	Sterimol/B2: 2.64832	Sterimol/B3: 3.41503
Sterimol/B4: 6.37664	Sterimol/L: 18.094

Surface and Volume Properties
Accessible surface: 558.14	Positive charged surface: 279.438	Negative charged surface: 278.701	Volume: 280.5
Hydrophobic surface: 360.999	Hydrophilic surface: 197.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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.