MMsINC Database Search


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

MMsINC code: MMs02437949

Type: Neutral
Formula: C₁₁H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=2N=CN(C)C(=N)C=2NC1=O

InChI:

InChI=1/C11H15N5O5/c1-15-3-13-9-5(8(15)12)14-11(20)16(9)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,12,17-19H,2H2,1H3,(H,14,20)/b12-8+/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6446 kcal/mol

Physical Properties
Molecular Weight: 297.271 g/mol	logS: -0.69919	SlogP: -2.42933	Reactive groups: 0

Topological Properties
Globularity: 0.0627931	Sterimol/B1: 3.34178	Sterimol/B2: 3.49338	Sterimol/B3: 4.90973
Sterimol/B4: 5.64579	Sterimol/L: 12.7839

Surface and Volume Properties
Accessible surface: 483.861	Positive charged surface: 382.062	Negative charged surface: 101.799	Volume: 247.125
Hydrophobic surface: 198.458	Hydrophilic surface: 285.403

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: no related molecules available.