MMsINC Database Search


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

MMsINC code: MMs02199492

Type: Neutral
Formula: C₁₆H₁₄N₄O₅

SMILES:

o1cccc1\C=C\C(=O)NCC(=O)N\N=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H14N4O5/c21-15(7-6-14-5-2-8-25-14)17-11-16(22)19-18-10-12-3-1-4-13(9-12)20(23)24/h1-10H,11H2,(H,17,21)(H,19,22)/b7-6+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5956 kcal/mol

Physical Properties
Molecular Weight: 342.311 g/mol	logS: -4.75834	SlogP: 1.4675	Reactive groups: 0

Topological Properties
Globularity: 0.00114088	Sterimol/B1: 2.37418	Sterimol/B2: 2.37593	Sterimol/B3: 2.56225
Sterimol/B4: 6.10046	Sterimol/L: 23.1554

Surface and Volume Properties
Accessible surface: 618.396	Positive charged surface: 302.673	Negative charged surface: 315.722	Volume: 303
Hydrophobic surface: 391.568	Hydrophilic surface: 226.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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.