MMsINC Database Search


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

MMsINC code: MMs02423192

Type: Neutral
Formula: C₈H₁₂N₄O₄

SMILES:

O1C(CO)C(O)CC1N1N=CC(=NC1=O)N

InChI:

InChI=1/C8H12N4O4/c9-6-2-10-12(8(15)11-6)7-1-4(14)5(3-13)16-7/h2,4-5,7,13-14H,1,3H2,(H2,9,11,15)/t4-,5+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2883 kcal/mol

Physical Properties
Molecular Weight: 228.208 g/mol	logS: -0.44339	SlogP: -1.7668	Reactive groups: 0

Topological Properties
Globularity: 0.139003	Sterimol/B1: 2.52965	Sterimol/B2: 4.03964	Sterimol/B3: 4.42812
Sterimol/B4: 5.48687	Sterimol/L: 12.6136

Surface and Volume Properties
Accessible surface: 413.543	Positive charged surface: 305.227	Negative charged surface: 108.316	Volume: 190.625
Hydrophobic surface: 139.205	Hydrophilic surface: 274.338

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.