MMsINC Database Search


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

MMsINC code: MMs02815131

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₆

SMILES:

Clc1cccc(Cl)c1Cn1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C12H10Cl2N6/c13-7-2-1-3-8(14)6(7)4-20-5-17-9-10(15)18-12(16)19-11(9)20/h1-3,5H,4H2,(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2922 kcal/mol

Physical Properties
Molecular Weight: 309.16 g/mol	logS: -4.95719	SlogP: 2.6122	Reactive groups: 0

Topological Properties
Globularity: 0.129377	Sterimol/B1: 2.1997	Sterimol/B2: 3.87041	Sterimol/B3: 5.02238
Sterimol/B4: 5.59313	Sterimol/L: 12.4901

Surface and Volume Properties
Accessible surface: 465.98	Positive charged surface: 274.2	Negative charged surface: 191.781	Volume: 252.125
Hydrophobic surface: 268.646	Hydrophilic surface: 197.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.