MMsINC Database Search


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

MMsINC code: MMs03322460

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

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

InChI:

InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9064 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.66566	SlogP: -2.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0797219	Sterimol/B1: 2.83801	Sterimol/B2: 3.13169	Sterimol/B3: 4.04912
Sterimol/B4: 6.57473	Sterimol/L: 13.5239

Surface and Volume Properties
Accessible surface: 462.811	Positive charged surface: 321.221	Negative charged surface: 141.59	Volume: 230.125
Hydrophobic surface: 123.041	Hydrophilic surface: 339.77

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03322461
PUBCHEM-ZINC05605239