MMsINC Database Search


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

MMsINC code: MMs02660352

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₄

SMILES:

Clc1ccccc1-c1nnc(n1N)-c1ccccc1Cl

InChI:

InChI=1/C14H10Cl2N4/c15-11-7-3-1-5-9(11)13-18-19-14(20(13)17)10-6-2-4-8-12(10)16/h1-8H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6909 kcal/mol

Physical Properties
Molecular Weight: 305.168 g/mol	logS: -6.80321	SlogP: 3.6327	Reactive groups: 0

Topological Properties
Globularity: 0.0288003	Sterimol/B1: 2.49408	Sterimol/B2: 2.82873	Sterimol/B3: 3.29862
Sterimol/B4: 6.266	Sterimol/L: 15.3711

Surface and Volume Properties
Accessible surface: 488.458	Positive charged surface: 215.344	Negative charged surface: 273.114	Volume: 259.375
Hydrophobic surface: 424.604	Hydrophilic surface: 63.854

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.