MMsINC Database Search


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

MMsINC code: MMs02117949

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₄

SMILES:

Clc1ccc(NC(=O)\C=C\NOCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H14ClN3O4/c17-13-3-5-14(6-4-13)19-16(21)9-10-18-24-11-12-1-7-15(8-2-12)20(22)23/h1-10,18H,11H2,(H,19,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8591 kcal/mol

Physical Properties
Molecular Weight: 347.758 g/mol	logS: -4.99189	SlogP: 3.6882	Reactive groups: 0

Topological Properties
Globularity: 0.0286679	Sterimol/B1: 2.45811	Sterimol/B2: 3.90891	Sterimol/B3: 4.25159
Sterimol/B4: 4.94211	Sterimol/L: 21.3426

Surface and Volume Properties
Accessible surface: 614.401	Positive charged surface: 271.651	Negative charged surface: 342.75	Volume: 304.75
Hydrophobic surface: 452.812	Hydrophilic surface: 161.589

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

MMs02117950
KEYORGANICS-ZINC04039031