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MMsINC code: MMs02431170

Type: Ionized
Formula: C₁₀H₁₂N₅O₄S-

SMILES:

S(C)c1ncnc2n(nnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H12N5O4S/c1-20-9-5-8(11-3-12-9)15(14-13-5)10-7(18)6(17)4(2-16)19-10/h3-4,6-7,10,16-17H,2H2,1H3/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)=66.9659 kcal/mol

Physical Properties
Molecular Weight: 298.303 g/mol	logS: -1.6868	SlogP: -0.9116	Reactive groups: 0

Topological Properties
Globularity: 0.0889026	Sterimol/B1: 3.09141	Sterimol/B2: 4.06748	Sterimol/B3: 4.13441
Sterimol/B4: 5.11617	Sterimol/L: 15.3361

Surface and Volume Properties
Accessible surface: 482.458	Positive charged surface: 282.444	Negative charged surface: 200.014	Volume: 242.125
Hydrophobic surface: 216.028	Hydrophilic surface: 266.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02431169
NCID-ZINC05045561