MMsINC Database Search


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

MMsINC code: MMs02381366

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)c(ncc2)N

InChI:

InChI=1/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8+,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1436 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -0.03718	SlogP: -1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0980349	Sterimol/B1: 2.60457	Sterimol/B2: 2.69503	Sterimol/B3: 4.70865
Sterimol/B4: 5.20133	Sterimol/L: 13.732

Surface and Volume Properties
Accessible surface: 453.883	Positive charged surface: 353.16	Negative charged surface: 100.723	Volume: 229.75
Hydrophobic surface: 212.15	Hydrophilic surface: 241.733

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02381367
NCID-ZINC03870923