MMsINC Database Search


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

MMsINC code: MMs02247043

Type: Neutral
Formula: C₈H₁₃N₃O₄

SMILES:

O=C1N=C(N)C=CN1COC(CO)CO

InChI:

InChI=1/C8H13N3O4/c9-7-1-2-11(8(14)10-7)5-15-6(3-12)4-13/h1-2,6,12-13H,3-5H2,(H2,9,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3507 kcal/mol

Physical Properties
Molecular Weight: 215.209 g/mol	logS: 0.04912	SlogP: -1.3798	Reactive groups: 0

Topological Properties
Globularity: 0.147136	Sterimol/B1: 2.44079	Sterimol/B2: 2.90418	Sterimol/B3: 4.64473
Sterimol/B4: 5.21728	Sterimol/L: 12.6901

Surface and Volume Properties
Accessible surface: 411.611	Positive charged surface: 303.809	Negative charged surface: 107.802	Volume: 189.625
Hydrophobic surface: 173.333	Hydrophilic surface: 238.278

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.