MMsINC Database Search


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

MMsINC code: MMs03376352

Type: Ionized
Formula: C₁₂H₁₆N₅O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2c(nc1N)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C12H16N5O6/c1-15-8-5(9(21)16(2)12(15)22)17(11(13)14-8)10-7(20)6(19)4(3-18)23-10/h4,6-7,10,18-19H,3H2,1-2H3,(H2,13,14)/q-1/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.22144 kcal/mol

Physical Properties
Molecular Weight: 326.289 g/mol	logS: -0.64706	SlogP: -1.7477	Reactive groups: 0

Topological Properties
Globularity: 0.114179	Sterimol/B1: 2.08988	Sterimol/B2: 4.23334	Sterimol/B3: 4.74534
Sterimol/B4: 7.29126	Sterimol/L: 13.7725

Surface and Volume Properties
Accessible surface: 507.182	Positive charged surface: 367.085	Negative charged surface: 140.096	Volume: 267.25
Hydrophobic surface: 252.245	Hydrophilic surface: 254.937

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03376351
PUBCHEM-ZINC05763086