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MMsINC code: MMs02390560

Type: Ionized
Formula: C₁₀H₁₀ClN₄O₄-

SMILES:

Clc1nc2n(cnc2cn1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H10ClN4O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-17H,2H2/q-1/t5-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9228 kcal/mol

Physical Properties
Molecular Weight: 285.667 g/mol	logS: -2.33809	SlogP: -0.3751	Reactive groups: 1

Topological Properties
Globularity: 0.147396	Sterimol/B1: 2.64057	Sterimol/B2: 3.7325	Sterimol/B3: 3.93898
Sterimol/B4: 5.40681	Sterimol/L: 12.968

Surface and Volume Properties
Accessible surface: 444.999	Positive charged surface: 247.821	Negative charged surface: 197.178	Volume: 223.5
Hydrophobic surface: 273.344	Hydrophilic surface: 171.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02390559
NCID-ZINC04537207