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MMsINC code: MMs02417535

Type: Ionized
Formula: C₁₁H₁₂N₄O₅PS-

SMILES:

S(C)c1ncnc2n(cnc12)C1OC2C(OP(OC2)(=O)[O-])C1

InChI:

InChI=1/C11H13N4O5PS/c1-22-11-9-10(12-4-13-11)15(5-14-9)8-2-6-7(19-8)3-18-21(16,17)20-6/h4-8H,2-3H2,1H3,(H,16,17)/p-1/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0797 kcal/mol

Physical Properties
Molecular Weight: 343.28 g/mol	logS: -3.22317	SlogP: -0.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0559203	Sterimol/B1: 3.00204	Sterimol/B2: 3.14938	Sterimol/B3: 4.06706
Sterimol/B4: 5.3273	Sterimol/L: 17.1525

Surface and Volume Properties
Accessible surface: 515.264	Positive charged surface: 300.851	Negative charged surface: 214.413	Volume: 264.5
Hydrophobic surface: 261.76	Hydrophilic surface: 253.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02417534
NCID-ZINC04945807