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MMsINC code: MMs03076999

Type: Ionized
Formula: C₁₂H₁₂N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2N=Cn3c(ncc3)-c2nc1

InChI:

InChI=1/C12H12N5O4/c18-3-6-8(19)9(20)12(21-6)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2/q-1/t6-,8-,9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8377 kcal/mol

Physical Properties
Molecular Weight: 290.259 g/mol	logS: -1.53989	SlogP: -0.5867	Reactive groups: 0

Topological Properties
Globularity: 0.0625271	Sterimol/B1: 3.08368	Sterimol/B2: 3.45845	Sterimol/B3: 3.5552
Sterimol/B4: 5.07313	Sterimol/L: 14.597

Surface and Volume Properties
Accessible surface: 467.061	Positive charged surface: 297.288	Negative charged surface: 169.773	Volume: 240.125
Hydrophobic surface: 236.095	Hydrophilic surface: 230.966

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03076998
PUBCHEM-ZINC03814308