MMsINC Database Search


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

MMsINC code: MMs02430633

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CN(N)C(=O)c2nc1

InChI:

InChI=1/C10H13N5O5/c11-15-3-13-8-5(9(15)19)12-2-14(8)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.374 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.59466	SlogP: -2.4206	Reactive groups: 0

Topological Properties
Globularity: 0.0809704	Sterimol/B1: 2.19079	Sterimol/B2: 3.1525	Sterimol/B3: 3.76771
Sterimol/B4: 5.4567	Sterimol/L: 14.5604

Surface and Volume Properties
Accessible surface: 466.468	Positive charged surface: 343.06	Negative charged surface: 123.408	Volume: 230
Hydrophobic surface: 173.709	Hydrophilic surface: 292.759

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

MMs02430634
NCID-ZINC05030573