MMsINC Database Search


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MMsINC code: MMs02285266

Type: Neutral
Formula: C₁₂H₈Cl₂N₈

SMILES:

Clc1ncnc2n(cnc12)CCn1c2ncnc(Cl)c2nc1

InChI:

InChI=1/C12H8Cl2N8/c13-9-7-11(17-3-15-9)21(5-19-7)1-2-22-6-20-8-10(14)16-4-18-12(8)22/h3-6H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.764 kcal/mol

Physical Properties
Molecular Weight: 335.158 g/mol	logS: -5.23246	SlogP: 2.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0272268	Sterimol/B1: 2.54247	Sterimol/B2: 2.6288	Sterimol/B3: 2.81793
Sterimol/B4: 6.83592	Sterimol/L: 17.2309

Surface and Volume Properties
Accessible surface: 523.501	Positive charged surface: 307.43	Negative charged surface: 216.071	Volume: 267.625
Hydrophobic surface: 348.921	Hydrophilic surface: 174.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.