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MMsINC code: MMs02390563

Type: Neutral
Formula: C₁₀H₁₁ClN₄O₄

SMILES:

Clc1nc2n(cnc2cn1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H11ClN4O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2/t5-,6+,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4063 kcal/mol

Physical Properties
Molecular Weight: 286.675 g/mol	logS: -2.26657	SlogP: -0.8133	Reactive groups: 1

Topological Properties
Globularity: 0.0905905	Sterimol/B1: 2.88831	Sterimol/B2: 3.13053	Sterimol/B3: 3.79998
Sterimol/B4: 5.54355	Sterimol/L: 13.1842

Surface and Volume Properties
Accessible surface: 466.198	Positive charged surface: 299.073	Negative charged surface: 167.125	Volume: 228.625
Hydrophobic surface: 263.883	Hydrophilic surface: 202.315

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02390564
NCID-ZINC04537210