MMsINC Database Search


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

MMsINC code: MMs02438966

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2nccnc2nc1

InChI:

InChI=1/C10H12N4O4/c15-3-5-6(16)7(17)10(18-5)14-4-13-8-9(14)12-2-1-11-8/h1-2,4-7,10,15-17H,3H2/t5-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.998 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -1.22102	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0749143	Sterimol/B1: 2.8831	Sterimol/B2: 3.51385	Sterimol/B3: 3.74044
Sterimol/B4: 4.35951	Sterimol/L: 13.3543

Surface and Volume Properties
Accessible surface: 424.545	Positive charged surface: 328.675	Negative charged surface: 95.8702	Volume: 210.75
Hydrophobic surface: 222.62	Hydrophilic surface: 201.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.