MMsINC Database Search


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MMsINC code: MMs02110700

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1Cc1c(nc(nc1N)C)N

InChI:

InChI=1/C12H12Cl2N4/c1-6-17-11(15)9(12(16)18-6)4-7-2-3-8(13)5-10(7)14/h2-3,5H,4H2,1H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7063 kcal/mol

Physical Properties
Molecular Weight: 283.162 g/mol	logS: -3.61582	SlogP: 2.84699	Reactive groups: 0

Topological Properties
Globularity: 0.17504	Sterimol/B1: 3.15652	Sterimol/B2: 4.18271	Sterimol/B3: 5.02423
Sterimol/B4: 5.12407	Sterimol/L: 13.8437

Surface and Volume Properties
Accessible surface: 459.892	Positive charged surface: 240.699	Negative charged surface: 219.193	Volume: 241.75
Hydrophobic surface: 325.831	Hydrophilic surface: 134.061

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

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Ions/Tautomers related molecules: no related molecules available.