MMsINC Database Search


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

MMsINC code: MMs00875771

Type: Tautomer
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCN/C(/O)=C\1/CCCNC/1=O

InChI:

InChI=1/C15H18ClN3O3/c16-11-5-3-10(4-6-11)13(20)18-8-9-19-15(22)12-2-1-7-17-14(12)21/h3-6,19,22H,1-2,7-9H2,(H,17,21)(H,18,20)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8467 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -2.68279	SlogP: 1.339	Reactive groups: 0

Topological Properties
Globularity: 0.0115915	Sterimol/B1: 2.5613	Sterimol/B2: 2.67972	Sterimol/B3: 3.15314
Sterimol/B4: 5.65942	Sterimol/L: 19.9016

Surface and Volume Properties
Accessible surface: 579.69	Positive charged surface: 358.526	Negative charged surface: 221.164	Volume: 293.5
Hydrophobic surface: 424.338	Hydrophilic surface: 155.352

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs00875768
CHEMDIV-ZINC02450163