MMsINC Database Search


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

MMsINC code: MMs03727771

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O1C(CO)C(N)C(O)C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.932 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -1.06311	SlogP: -1.4343	Reactive groups: 0

Topological Properties
Globularity: 0.0485412	Sterimol/B1: 3.31578	Sterimol/B2: 3.37381	Sterimol/B3: 4.61897
Sterimol/B4: 4.68454	Sterimol/L: 15.0369

Surface and Volume Properties
Accessible surface: 511.184	Positive charged surface: 431.649	Negative charged surface: 79.5349	Volume: 265.625
Hydrophobic surface: 290.758	Hydrophilic surface: 220.426

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: no related molecules available.