MMsINC Database Search


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MMsINC code: MMs02929385

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₄O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cn(nc1C(=O)N)C

InChI:

InChI=1/C12H10Cl2N4O2/c1-18-5-9(10(17-18)11(15)19)16-12(20)7-3-2-6(13)4-8(7)14/h2-5H,1H3,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1083 kcal/mol

Physical Properties
Molecular Weight: 313.144 g/mol	logS: -3.55854	SlogP: 2.4373	Reactive groups: 0

Topological Properties
Globularity: 0.00436253	Sterimol/B1: 2.09845	Sterimol/B2: 2.5131	Sterimol/B3: 2.89206
Sterimol/B4: 7.55049	Sterimol/L: 15.4321

Surface and Volume Properties
Accessible surface: 509.285	Positive charged surface: 260.231	Negative charged surface: 249.055	Volume: 253.5
Hydrophobic surface: 345.495	Hydrophilic surface: 163.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.