MMsINC Database Search


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

MMsINC code: MMs01564566

Type: Neutral
Formula: C₁₃H₉ClN₄O₅

SMILES:

Clc1cc(\C=N\Nc2cc([N+](=O)[O-])ccc2)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H9ClN4O5/c14-9-4-8(13(19)12(5-9)18(22)23)7-15-16-10-2-1-3-11(6-10)17(20)21/h1-7,16,19H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.45 kcal/mol

Physical Properties
Molecular Weight: 336.691 g/mol	logS: -4.95971	SlogP: 3.308	Reactive groups: 0

Topological Properties
Globularity: 0.00143354	Sterimol/B1: 2.10008	Sterimol/B2: 2.17145	Sterimol/B3: 3.1477
Sterimol/B4: 6.20745	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 529.294	Positive charged surface: 199.647	Negative charged surface: 329.648	Volume: 265.125
Hydrophobic surface: 306.111	Hydrophilic surface: 223.183

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