MMsINC Database Search


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

MMsINC code: MMs02212883

Type: Neutral
Formula: C₉H₁₂ClN₃O₄

SMILES:

ClC1=CN(C2OC(CO)C(O)C2)C(=O)N=C1N

InChI:

InChI=1/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5406 kcal/mol

Physical Properties
Molecular Weight: 261.665 g/mol	logS: -1.30755	SlogP: -0.5635	Reactive groups: 0

Topological Properties
Globularity: 0.057788	Sterimol/B1: 3.05245	Sterimol/B2: 3.23127	Sterimol/B3: 3.86203
Sterimol/B4: 5.15925	Sterimol/L: 12.7322

Surface and Volume Properties
Accessible surface: 436.281	Positive charged surface: 265.88	Negative charged surface: 170.4	Volume: 209.75
Hydrophobic surface: 209.967	Hydrophilic surface: 226.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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: no related molecules available.