MMsINC Database Search


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

MMsINC code: MMs03255067

Type: Neutral
Formula: C₉H₁₃N₇O₃

SMILES:

O1C(CO)C(O)CC1n1nnc2c1nc(nc2N)N

InChI:

InChI=1/C9H13N7O3/c10-7-6-8(13-9(11)12-7)16(15-14-6)5-1-3(18)4(2-17)19-5/h3-5,17-18H,1-2H2,(H4,10,11,12,13)/t3-,4+,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1385 kcal/mol

Physical Properties
Molecular Weight: 267.249 g/mol	logS: -1.04169	SlogP: -1.8781	Reactive groups: 0

Topological Properties
Globularity: 0.121764	Sterimol/B1: 2.88222	Sterimol/B2: 4.06752	Sterimol/B3: 4.78248
Sterimol/B4: 5.70731	Sterimol/L: 13.6527

Surface and Volume Properties
Accessible surface: 473.995	Positive charged surface: 342.083	Negative charged surface: 131.913	Volume: 222.375
Hydrophobic surface: 129.751	Hydrophilic surface: 344.244

Pharmacophoric Properties
Hydrogen bond donors: 4	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.