MMsINC Database Search


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

MMsINC code: MMs02328335

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O1C(n2c3nc(nc(N(C)C)c3nc2)N)C(O)CC1CO

InChI:

InChI=1/C12H18N6O3/c1-17(2)9-8-10(16-12(13)15-9)18(5-14-8)11-7(20)3-6(4-19)21-11/h5-7,11,19-20H,3-4H2,1-2H3,(H2,13,15,16)/t6-,7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0826 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -1.89614	SlogP: -0.7893	Reactive groups: 0

Topological Properties
Globularity: 0.0507022	Sterimol/B1: 2.68383	Sterimol/B2: 3.40933	Sterimol/B3: 4.00795
Sterimol/B4: 5.63755	Sterimol/L: 15.0153

Surface and Volume Properties
Accessible surface: 522.992	Positive charged surface: 448.334	Negative charged surface: 74.6581	Volume: 264.25
Hydrophobic surface: 301.239	Hydrophilic surface: 221.753

Pharmacophoric Properties
Hydrogen bond donors: 3	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.