MMsINC Database Search


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

MMsINC code: MMs02583143

Type: Tautomer
Formula: C₁₂H₉ClN₆

SMILES:

Clc1ccc(cc1)\C=N/Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C12H9ClN6/c13-9-3-1-8(2-4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)/b18-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1087 kcal/mol

Physical Properties
Molecular Weight: 272.699 g/mol	logS: -4.13952	SlogP: 2.4523	Reactive groups: 0

Topological Properties
Globularity: 0.032861	Sterimol/B1: 2.30693	Sterimol/B2: 3.33781	Sterimol/B3: 4.72767
Sterimol/B4: 4.75522	Sterimol/L: 13.4936

Surface and Volume Properties
Accessible surface: 475.121	Positive charged surface: 295.405	Negative charged surface: 179.716	Volume: 234.875
Hydrophobic surface: 316.652	Hydrophilic surface: 158.469

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs02583142
OTAVA-ZINC04193078