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MMsINC code: MMs02435358

Type: Ionized
Formula: C₁₂H₁₃N₆O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncncc2c(C#N)c1NN

InChI:

InChI=1/C12H13N6O4/c13-1-5-6-2-15-4-16-10(6)18(11(5)17-14)12-9(21)8(20)7(3-19)22-12/h2,4,7-9,12,17,19-20H,3,14H2/q-1/t7-,8+,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8175 kcal/mol

Physical Properties
Molecular Weight: 305.274 g/mol	logS: -1.70782	SlogP: -1.26622	Reactive groups: 0

Topological Properties
Globularity: 0.0624048	Sterimol/B1: 3.01114	Sterimol/B2: 3.02589	Sterimol/B3: 3.27344
Sterimol/B4: 7.55433	Sterimol/L: 13.7281

Surface and Volume Properties
Accessible surface: 488.004	Positive charged surface: 333.762	Negative charged surface: 148.384	Volume: 255.875
Hydrophobic surface: 208.369	Hydrophilic surface: 279.635

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

search links for this molecule:

Parent related molecule:

MMs02435357
NCID-ZINC05063797