MMsINC Database Search


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

MMsINC code: MMs02455238

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2[n+]([O-])ccnc12

InChI:

InChI=1/C10H12N4O5/c15-4-6-7(16)8(17)10(19-6)14-9-5(3-12-14)13(18)2-1-11-9/h1-3,6-8,10,15-17H,4H2/t6-,7+,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.244 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.14907	SlogP: -2.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0896011	Sterimol/B1: 2.28746	Sterimol/B2: 3.55281	Sterimol/B3: 4.23795
Sterimol/B4: 5.25936	Sterimol/L: 12.9528

Surface and Volume Properties
Accessible surface: 451.098	Positive charged surface: 306.244	Negative charged surface: 144.854	Volume: 219.375
Hydrophobic surface: 244.918	Hydrophilic surface: 206.18

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

MMs02455239
NCID-ZINC05369048