MMsINC Database Search


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

MMsINC code: MMs00731928

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₄

SMILES:

Clc1cc(Nc2nc(N)c3c(n2)cccc3)ccc1Cl

InChI:

InChI=1/C14H10Cl2N4/c15-10-6-5-8(7-11(10)16)18-14-19-12-4-2-1-3-9(12)13(17)20-14/h1-7H,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2104 kcal/mol

Physical Properties
Molecular Weight: 305.168 g/mol	logS: -5.8572	SlogP: 4.2624	Reactive groups: 0

Topological Properties
Globularity: 0.0224118	Sterimol/B1: 2.52824	Sterimol/B2: 3.47142	Sterimol/B3: 4.32483
Sterimol/B4: 4.59893	Sterimol/L: 15.4874

Surface and Volume Properties
Accessible surface: 492.372	Positive charged surface: 226.157	Negative charged surface: 260.808	Volume: 259.5
Hydrophobic surface: 378.397	Hydrophilic surface: 113.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.