MMsINC Database Search


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

MMsINC code: MMs03175386

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1NCC

InChI:

InChI=1/C12H18N6O3/c1-2-14-12-17-9-10(13)15-5-16-11(9)18(12)8-3-6(20)7(4-19)21-8/h5-8,19-20H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6027 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -2.0924	SlogP: -0.4235	Reactive groups: 0

Topological Properties
Globularity: 0.161574	Sterimol/B1: 2.33654	Sterimol/B2: 3.44482	Sterimol/B3: 3.91535
Sterimol/B4: 10.5938	Sterimol/L: 12.323

Surface and Volume Properties
Accessible surface: 512.832	Positive charged surface: 415.335	Negative charged surface: 97.4978	Volume: 262.375
Hydrophobic surface: 237.575	Hydrophilic surface: 275.257

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.