MMsINC Database Search


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MMsINC code: MMs02733027

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₆

SMILES:

Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccc(Cl)cc1

InChI:

InChI=1/C16H10Cl2N6/c17-10-5-7-11(8-6-10)24-16(21-22-23-24)13-9-19-20-15(13)12-3-1-2-4-14(12)18/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1125 kcal/mol

Physical Properties
Molecular Weight: 357.204 g/mol	logS: -6.03879	SlogP: 4.0262	Reactive groups: 0

Topological Properties
Globularity: 0.130907	Sterimol/B1: 3.15881	Sterimol/B2: 4.2943	Sterimol/B3: 4.57391
Sterimol/B4: 4.92104	Sterimol/L: 15.4423

Surface and Volume Properties
Accessible surface: 534.459	Positive charged surface: 211.637	Negative charged surface: 290.844	Volume: 298.75
Hydrophobic surface: 439.324	Hydrophilic surface: 95.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.