MMsINC Database Search


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

MMsINC code: MMs03175390

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4072 kcal/mol

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

Topological Properties
Globularity: 0.126504	Sterimol/B1: 2.0053	Sterimol/B2: 3.70675	Sterimol/B3: 4.55997
Sterimol/B4: 9.30023	Sterimol/L: 13.2414

Surface and Volume Properties
Accessible surface: 527.721	Positive charged surface: 422.697	Negative charged surface: 105.024	Volume: 265.125
Hydrophobic surface: 231.522	Hydrophilic surface: 296.199

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.