MMsINC Database Search


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

MMsINC code: MMs02421409

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2nnnc(N)c2nc1

InChI:

InChI=1/C9H12N6O3/c10-8-7-9(13-14-12-8)15(3-11-7)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H2,10,12,13)/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8044 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.71907	SlogP: -1.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0732939	Sterimol/B1: 2.7842	Sterimol/B2: 2.97619	Sterimol/B3: 3.62358
Sterimol/B4: 5.21322	Sterimol/L: 13.7122

Surface and Volume Properties
Accessible surface: 437.088	Positive charged surface: 299.297	Negative charged surface: 108.255	Volume: 210
Hydrophobic surface: 192.611	Hydrophilic surface: 244.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.