MMsINC Database Search


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MMsINC code: MMs03417969

Type: Neutral
Formula: C₇H₁₃N₄O₅PS

SMILES:

s1cc(nc1N)C(NOC)C(=O)NCP(O)(O)=O

InChI:

InChI=1/C7H13N4O5PS/c1-16-11-5(4-2-18-7(8)10-4)6(12)9-3-17(13,14)15/h2,5,11H,3H2,1H3,(H2,8,10)(H,9,12)(H2,13,14,15)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7541 kcal/mol

Physical Properties
Molecular Weight: 296.244 g/mol	logS: 0.24791	SlogP: -1.8059	Reactive groups: 1

Topological Properties
Globularity: 0.174712	Sterimol/B1: 2.21327	Sterimol/B2: 3.40427	Sterimol/B3: 4.61013
Sterimol/B4: 7.97086	Sterimol/L: 13.2727

Surface and Volume Properties
Accessible surface: 502.28	Positive charged surface: 326.067	Negative charged surface: 176.213	Volume: 232
Hydrophobic surface: 231.883	Hydrophilic surface: 270.397

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.