MMsINC Database Search


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MMsINC code: MMs02082214

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₆

SMILES:

Clc1cc(Nc2ncnc3n(nnc23)CC)ccc1Cl

InChI:

InChI=1/C12H10Cl2N6/c1-2-20-12-10(18-19-20)11(15-6-16-12)17-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2401 kcal/mol

Physical Properties
Molecular Weight: 309.16 g/mol	logS: -4.4454	SlogP: 3.558	Reactive groups: 0

Topological Properties
Globularity: 0.0323034	Sterimol/B1: 2.30159	Sterimol/B2: 3.85022	Sterimol/B3: 4.38864
Sterimol/B4: 4.51465	Sterimol/L: 16.5154

Surface and Volume Properties
Accessible surface: 508.674	Positive charged surface: 257.834	Negative charged surface: 250.84	Volume: 257.375
Hydrophobic surface: 361.308	Hydrophilic surface: 147.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.