MMsINC Database Search


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

MMsINC code: MMs02425008

Type: Neutral
Formula: C₁₂H₁₆ClN₅O₄

SMILES:

Clc1nc(N(C)C)c2ncn(c2n1)C1OCC(O)C(O)C1O

InChI:

InChI=1/C12H16ClN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(19)3-22-11/h4-5,7-8,11,19-21H,3H2,1-2H3/t5-,7-,8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.703 kcal/mol

Physical Properties
Molecular Weight: 329.744 g/mol	logS: -2.50524	SlogP: -0.7473	Reactive groups: 1

Topological Properties
Globularity: 0.0822207	Sterimol/B1: 3.39557	Sterimol/B2: 3.95658	Sterimol/B3: 4.088
Sterimol/B4: 5.87505	Sterimol/L: 14.9055

Surface and Volume Properties
Accessible surface: 526.762	Positive charged surface: 396.495	Negative charged surface: 130.268	Volume: 273.375
Hydrophobic surface: 361.928	Hydrophilic surface: 164.834

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

MMs02425009
NCID-ZINC04991141