MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00918142

Type: Neutral
Formula: C₁₀H₁₁ClN₄O₄

SMILES:

Clc1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.206 kcal/mol

Physical Properties
Molecular Weight: 286.675 g/mol	logS: -1.97609	SlogP: -0.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0724285	Sterimol/B1: 2.94249	Sterimol/B2: 3.66876	Sterimol/B3: 3.71055
Sterimol/B4: 5.58134	Sterimol/L: 12.9077

Surface and Volume Properties
Accessible surface: 451.97	Positive charged surface: 285.483	Negative charged surface: 166.486	Volume: 227.75
Hydrophobic surface: 217.661	Hydrophilic surface: 234.309

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00918143
CHEMDIV-ZINC03898169