MMsINC Database Search


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

MMsINC code: MMs00520679

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄

SMILES:

Clc1cc(Cl)cnc1-n1nc(C)c(-c2ccccc2)c1N

InChI:

InChI=1/C15H12Cl2N4/c1-9-13(10-5-3-2-4-6-10)14(18)21(20-9)15-12(17)7-11(16)8-19-15/h2-8H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.831 kcal/mol

Physical Properties
Molecular Weight: 319.195 g/mol	logS: -4.8324	SlogP: 4.13172	Reactive groups: 0

Topological Properties
Globularity: 0.0502984	Sterimol/B1: 2.36569	Sterimol/B2: 2.95348	Sterimol/B3: 3.73076
Sterimol/B4: 7.04932	Sterimol/L: 16.3802

Surface and Volume Properties
Accessible surface: 518.999	Positive charged surface: 260.832	Negative charged surface: 258.167	Volume: 278.25
Hydrophobic surface: 464.709	Hydrophilic surface: 54.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.