MMsINC Database Search


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

MMsINC code: MMs02247104

Type: Neutral
Formula: C₁₁H₁₄ClN₅O₄

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OC(CCO)C(O)C1O

InChI:

InChI=1/C11H14ClN5O4/c12-11-15-8(13)5-9(16-11)17(3-14-5)10-7(20)6(19)4(21-10)1-2-18/h3-4,6-7,10,18-20H,1-2H2,(H2,13,15,16)/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.879 kcal/mol

Physical Properties
Molecular Weight: 315.717 g/mol	logS: -2.50048	SlogP: -0.841	Reactive groups: 1

Topological Properties
Globularity: 0.0933144	Sterimol/B1: 2.66441	Sterimol/B2: 3.14335	Sterimol/B3: 4.94976
Sterimol/B4: 6.27822	Sterimol/L: 14.722

Surface and Volume Properties
Accessible surface: 515.078	Positive charged surface: 346.608	Negative charged surface: 168.47	Volume: 258.625
Hydrophobic surface: 249.023	Hydrophilic surface: 266.055

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02247105
NCID-ZINC01592643