MMsINC Database Search


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MMsINC code: MMs02819178

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)-c1c(nc(nc1N)N)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C20H16Cl2N4/c21-15-11-10-14(12-16(15)22)18-17(25-20(24)26-19(18)23)9-5-4-8-13-6-2-1-3-7-13/h1-12H,(H4,23,24,25,26)/b8-4+,9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.252 kcal/mol

Physical Properties
Molecular Weight: 383.282 g/mol	logS: -8.07038	SlogP: 5.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0313546	Sterimol/B1: 3.31594	Sterimol/B2: 4.56658	Sterimol/B3: 6.6657
Sterimol/B4: 7.38849	Sterimol/L: 16.7371

Surface and Volume Properties
Accessible surface: 655.636	Positive charged surface: 316.33	Negative charged surface: 338.167	Volume: 348.375
Hydrophobic surface: 490.932	Hydrophilic surface: 164.704

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.