MMsINC Database Search


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MMsINC code: MMs03469445

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₄

SMILES:

Clc1cc2-c3c(nc(nc3N)N)CCc2cc1Cl

InChI:

InChI=1/C12H10Cl2N4/c13-7-3-5-1-2-9-10(6(5)4-8(7)14)11(15)18-12(16)17-9/h3-4H,1-2H2,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.443 kcal/mol

Physical Properties
Molecular Weight: 281.146 g/mol	logS: -4.90928	SlogP: 2.71334	Reactive groups: 0

Topological Properties
Globularity: 0.0294228	Sterimol/B1: 2.82674	Sterimol/B2: 3.06616	Sterimol/B3: 3.6148
Sterimol/B4: 5.90551	Sterimol/L: 14.024

Surface and Volume Properties
Accessible surface: 448.514	Positive charged surface: 233.714	Negative charged surface: 205.024	Volume: 230.5
Hydrophobic surface: 282.639	Hydrophilic surface: 165.875

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.