MMsINC Database Search


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

MMsINC code: MMs03437024

Type: Neutral
Formula: C₁₄H₉ClN₄O₄

SMILES:

Clc1cc(NC(=O)COc2cccnc2[N+](=O)[O-])c(cc1)C#N

InChI:

InChI=1/C14H9ClN4O4/c15-10-4-3-9(7-16)11(6-10)18-13(20)8-23-12-2-1-5-17-14(12)19(21)22/h1-6H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.97 kcal/mol

Physical Properties
Molecular Weight: 332.703 g/mol	logS: -4.36026	SlogP: 2.53238	Reactive groups: 0

Topological Properties
Globularity: 0.0166389	Sterimol/B1: 2.56736	Sterimol/B2: 3.05908	Sterimol/B3: 4.03698
Sterimol/B4: 6.69918	Sterimol/L: 16.2623

Surface and Volume Properties
Accessible surface: 540.899	Positive charged surface: 247.652	Negative charged surface: 293.247	Volume: 273.125
Hydrophobic surface: 332.879	Hydrophilic surface: 208.02

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.