MMsINC Database Search


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

MMsINC code: MMs03417280

Type: Neutral
Formula: C₉H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(=C)C1N1C=NC(=NC1=O)N

InChI:

InChI=1/C9H12N4O4/c1-4-6(15)5(2-14)17-7(4)13-3-11-8(10)12-9(13)16/h3,5-7,14-15H,1-2H2,(H2,10,12,16)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.5231 kcal/mol

Physical Properties
Molecular Weight: 240.219 g/mol	logS: -0.94252	SlogP: -1.6007	Reactive groups: 0

Topological Properties
Globularity: 0.128304	Sterimol/B1: 2.1423	Sterimol/B2: 2.93216	Sterimol/B3: 3.98103
Sterimol/B4: 7.06501	Sterimol/L: 12.5105

Surface and Volume Properties
Accessible surface: 425.989	Positive charged surface: 291.421	Negative charged surface: 134.568	Volume: 203.375
Hydrophobic surface: 125.42	Hydrophilic surface: 300.569

Pharmacophoric Properties
Hydrogen bond donors: 3	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.