MMsINC Database Search


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

MMsINC code: MMs03287516

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

O1\C(=C\C)\C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,12,13,14)/b5-2+/t7-,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6083 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.62217	SlogP: -0.3416	Reactive groups: 0

Topological Properties
Globularity: 0.0788936	Sterimol/B1: 2.51921	Sterimol/B2: 3.66884	Sterimol/B3: 4.63671
Sterimol/B4: 4.64624	Sterimol/L: 15.0596

Surface and Volume Properties
Accessible surface: 462.529	Positive charged surface: 339.292	Negative charged surface: 123.238	Volume: 230.875
Hydrophobic surface: 209.896	Hydrophilic surface: 252.633

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.