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MMsINC code: MMs02426904

Type: Ionized
Formula: C₁₀H₁₀Cl₂N₅O₄-

SMILES:

Clc1nc(nc2n(C3OC(CO)C(O)C3[O-])c(Cl)nc12)N

InChI:

InChI=1/C10H10Cl2N5O4/c11-6-3-7(16-10(13)15-6)17(9(12)14-3)8-5(20)4(19)2(1-18)21-8/h2,4-5,8,18-19H,1H2,(H2,13,15,16)/q-1/t2-,4-,5+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.314 kcal/mol

Physical Properties
Molecular Weight: 335.127 g/mol	logS: -3.70626	SlogP: -0.1395	Reactive groups: 0

Topological Properties
Globularity: 0.127193	Sterimol/B1: 3.19413	Sterimol/B2: 4.29393	Sterimol/B3: 4.55364
Sterimol/B4: 5.2261	Sterimol/L: 13.2353

Surface and Volume Properties
Accessible surface: 486.581	Positive charged surface: 242.866	Negative charged surface: 243.715	Volume: 250.125
Hydrophobic surface: 218.488	Hydrophilic surface: 268.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02426903
NCID-ZINC05004680