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MMsINC code: MMs02426902

Type: Neutral
Formula: C₁₀H₁₁Cl₂N₅O₄

SMILES:

Clc1nc(nc2n(C3OC(CO)C(O)C3O)c(Cl)nc12)N

InChI:

InChI=1/C10H11Cl2N5O4/c11-6-3-7(16-10(13)15-6)17(9(12)14-3)8-5(20)4(19)2(1-18)21-8/h2,4-5,8,18-20H,1H2,(H2,13,15,16)/t2-,4-,5-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7015 kcal/mol

Physical Properties
Molecular Weight: 336.135 g/mol	logS: -3.63474	SlogP: -0.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0982194	Sterimol/B1: 3.73459	Sterimol/B2: 3.74708	Sterimol/B3: 3.8843
Sterimol/B4: 5.44936	Sterimol/L: 13.7402

Surface and Volume Properties
Accessible surface: 481.924	Positive charged surface: 288.51	Negative charged surface: 193.413	Volume: 250.375
Hydrophobic surface: 222.046	Hydrophilic surface: 259.878

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.