MMsINC Database Search


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

MMsINC code: MMs02445519

Type: Neutral
Formula: C₁₁H₁₇N₅O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(N=NN(C)C)C(=O)NC1=O

InChI:

InChI=1/C11H17N5O5/c1-15(2)14-13-6-4-16(11(20)12-10(6)19)9-3-7(18)8(5-17)21-9/h4,7-9,17-18H,3,5H2,1-2H3,(H,12,19,20)/b14-13-/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1767 kcal/mol

Physical Properties
Molecular Weight: 299.287 g/mol	logS: -0.1538	SlogP: -1.2234	Reactive groups: 0

Topological Properties
Globularity: 0.0942807	Sterimol/B1: 2.5168	Sterimol/B2: 4.63326	Sterimol/B3: 5.04026
Sterimol/B4: 5.3776	Sterimol/L: 13.1538

Surface and Volume Properties
Accessible surface: 502.959	Positive charged surface: 353.233	Negative charged surface: 149.727	Volume: 253.375
Hydrophobic surface: 297.359	Hydrophilic surface: 205.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.