MMsINC Database Search


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

MMsINC code: MMs03254702

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O1C(O)CN(CC1O)c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H11N5O3/c15-5-1-14(2-6(16)17-5)9-7-8(11-3-10-7)12-4-13-9/h3-6,15-16H,1-2H2,(H,10,11,12,13)/t5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9173 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -1.35847	SlogP: -1.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0588632	Sterimol/B1: 2.51991	Sterimol/B2: 2.59929	Sterimol/B3: 3.54814
Sterimol/B4: 6.67962	Sterimol/L: 12.4167

Surface and Volume Properties
Accessible surface: 420.293	Positive charged surface: 337.591	Negative charged surface: 82.7021	Volume: 200.25
Hydrophobic surface: 183.059	Hydrophilic surface: 237.234

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.