MMsINC Database Search


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MMsINC code: MMs02626274

Type: Neutral
Formula: C₁₁H₈Cl₂N₆

SMILES:

Clc1cc(ccc1Cl)-c1[nH]c2nc(nc(N)c2n1)N

InChI:

InChI=1/C11H8Cl2N6/c12-5-2-1-4(3-6(5)13)9-16-7-8(14)17-11(15)19-10(7)18-9/h1-3H,(H5,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6585 kcal/mol

Physical Properties
Molecular Weight: 295.133 g/mol	logS: -5.98094	SlogP: 2.4911	Reactive groups: 0

Topological Properties
Globularity: 1.35802e-07	Sterimol/B1: 2.09709	Sterimol/B2: 2.09843	Sterimol/B3: 3.37314
Sterimol/B4: 5.88774	Sterimol/L: 15.7511

Surface and Volume Properties
Accessible surface: 473.896	Positive charged surface: 252.162	Negative charged surface: 221.733	Volume: 237.5
Hydrophobic surface: 259.404	Hydrophilic surface: 214.492

Pharmacophoric Properties
Hydrogen bond donors: 5	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.