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MMsINC code: MMs02390573

Type: Ionized
Formula: C₁₁H₁₃N₄O₄S-

SMILES:

S(C)c1nc2n(cnc2cn1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H13N4O4S/c1-20-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)19-10/h2,4,6-8,10,16-17H,3H2,1H3/q-1/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7972 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -2.6252	SlogP: -0.3066	Reactive groups: 0

Topological Properties
Globularity: 0.0943672	Sterimol/B1: 3.01472	Sterimol/B2: 3.74061	Sterimol/B3: 4.83539
Sterimol/B4: 5.21786	Sterimol/L: 15.171

Surface and Volume Properties
Accessible surface: 484.711	Positive charged surface: 306.652	Negative charged surface: 178.058	Volume: 248.75
Hydrophobic surface: 278.395	Hydrophilic surface: 206.316

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:

MMs02390572
NCID-ZINC04537224