MMsINC Database Search


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

MMsINC code: MMs00550883

Type: Ionized
Formula: C₁₉H₁₅ClN₃O₃-

SMILES:

Clc1ccc(N\C=C\2/C(=NN(C/2=O)c2ccc(cc2)C)C)cc1C(=O)[O-]

InChI:

InChI=1/C19H16ClN3O3/c1-11-3-6-14(7-4-11)23-18(24)16(12(2)22-23)10-21-13-5-8-17(20)15(9-13)19(25)26/h3-10,21H,1-2H3,(H,25,26)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0291 kcal/mol

Physical Properties
Molecular Weight: 368.8 g/mol	logS: -5.48624	SlogP: 2.73042	Reactive groups: 0

Topological Properties
Globularity: 0.00596081	Sterimol/B1: 2.71235	Sterimol/B2: 2.88429	Sterimol/B3: 3.85008
Sterimol/B4: 7.79819	Sterimol/L: 19.5883

Surface and Volume Properties
Accessible surface: 628.987	Positive charged surface: 289.328	Negative charged surface: 339.659	Volume: 333.875
Hydrophobic surface: 488.697	Hydrophilic surface: 140.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00550882
CHEMBLOCK-ZINC04413393