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MMsINC code: MMs00542108

Type: Ionized
Formula: C₁₀H₁₀ClN₄O₄-

SMILES:

ClCC1OC(n2c3N=CNC(=O)c3nc2)C([O-])C1O

InChI:

InChI=1/C10H10ClN4O4/c11-1-4-6(16)7(17)10(19-4)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16H,1H2,(H,12,13,18)/q-1/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2728 kcal/mol

Physical Properties
Molecular Weight: 285.667 g/mol	logS: -1.65407	SlogP: -0.322	Reactive groups: 1

Topological Properties
Globularity: 0.0781677	Sterimol/B1: 2.41964	Sterimol/B2: 3.14512	Sterimol/B3: 4.42825
Sterimol/B4: 5.70602	Sterimol/L: 12.8939

Surface and Volume Properties
Accessible surface: 446.156	Positive charged surface: 248.897	Negative charged surface: 197.259	Volume: 224.125
Hydrophobic surface: 166.594	Hydrophilic surface: 279.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00542107
CHEMBLOCK-ZINC04086019