MMsINC Database Search


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MMsINC code: MMs03469509

Type: Neutral
Formula: C₈H₆Cl₂N₄

SMILES:

Clc1c2c(nc(nc2N)N)ccc1Cl

InChI:

InChI=1/C8H6Cl2N4/c9-3-1-2-4-5(6(3)10)7(11)14-8(12)13-4/h1-2H,(H4,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6537 kcal/mol

Physical Properties
Molecular Weight: 229.07 g/mol	logS: -3.95776	SlogP: 2.101	Reactive groups: 0

Topological Properties
Globularity: 0.00599113	Sterimol/B1: 2.1044	Sterimol/B2: 2.12144	Sterimol/B3: 2.54411
Sterimol/B4: 6.53879	Sterimol/L: 11.9291

Surface and Volume Properties
Accessible surface: 376.198	Positive charged surface: 186.827	Negative charged surface: 183.964	Volume: 179.625
Hydrophobic surface: 201.671	Hydrophilic surface: 174.527

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.