MMsINC Database Search


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

MMsINC code: MMs00058108

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃

SMILES:

Clc1nccc(c1)C(O\N=C(\N)/COc1ccc(cc1)C)=O

InChI:

InChI=1/C15H14ClN3O3/c1-10-2-4-12(5-3-10)21-9-14(17)19-22-15(20)11-6-7-18-13(16)8-11/h2-8H,9H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.549 kcal/mol

Physical Properties
Molecular Weight: 319.748 g/mol	logS: -4.26638	SlogP: 2.55142	Reactive groups: 0

Topological Properties
Globularity: 0.00395668	Sterimol/B1: 2.37516	Sterimol/B2: 2.51214	Sterimol/B3: 3.49966
Sterimol/B4: 5.72167	Sterimol/L: 18.6063

Surface and Volume Properties
Accessible surface: 583.395	Positive charged surface: 319.541	Negative charged surface: 263.854	Volume: 285.75
Hydrophobic surface: 440.898	Hydrophilic surface: 142.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.