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MMsINC code: MMs03175062

Type: Ionized
Formula: C₁₀H₁₂N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2c(nc1)ncnc2N

InChI:

InChI=1/C10H12N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/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)=18.9613 kcal/mol

Physical Properties
Molecular Weight: 266.237 g/mol	logS: -1.0342	SlogP: -1.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0986043	Sterimol/B1: 3.25439	Sterimol/B2: 3.36994	Sterimol/B3: 3.58734
Sterimol/B4: 5.23143	Sterimol/L: 12.9896

Surface and Volume Properties
Accessible surface: 418.326	Positive charged surface: 282.042	Negative charged surface: 136.283	Volume: 217.5
Hydrophobic surface: 165.895	Hydrophilic surface: 252.431

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03175061
PUBCHEM-ZINC04821761