MMsINC Database Search


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

MMsINC code: MMs02879856

Type: Neutral
Formula: C₁₆H₁₃N₃O₅

SMILES:

O=C(Nc1ccc(cc1)\C=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C16H13N3O5/c1-11(20)17-14-7-3-12(4-8-14)2-5-13-6-9-15(18(21)22)10-16(13)19(23)24/h2-10H,1H3,(H,17,20)/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.165 kcal/mol

Physical Properties
Molecular Weight: 327.296 g/mol	logS: -5.73552	SlogP: 3.6318	Reactive groups: 0

Topological Properties
Globularity: 0.00575103	Sterimol/B1: 2.50246	Sterimol/B2: 2.76235	Sterimol/B3: 4.4894
Sterimol/B4: 5.19272	Sterimol/L: 18.6554

Surface and Volume Properties
Accessible surface: 549.486	Positive charged surface: 225.952	Negative charged surface: 323.533	Volume: 283.25
Hydrophobic surface: 344.684	Hydrophilic surface: 204.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.