MMsINC Database Search


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MMsINC code: MMs03761542

Type: Neutral
Formula: C₉H₁₃N₄O₄PS

SMILES:

S(C)c1ncnc2n(cnc12)CCOCP(O)(O)=O

InChI:

InChI=1/C9H13N4O4PS/c1-19-9-7-8(10-4-11-9)13(5-12-7)2-3-17-6-18(14,15)16/h4-5H,2-3,6H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.172 kcal/mol

Physical Properties
Molecular Weight: 304.267 g/mol	logS: -1.87723	SlogP: -0.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0928969	Sterimol/B1: 2.54545	Sterimol/B2: 3.50531	Sterimol/B3: 4.81701
Sterimol/B4: 4.96899	Sterimol/L: 16.1236

Surface and Volume Properties
Accessible surface: 513.228	Positive charged surface: 337.508	Negative charged surface: 175.72	Volume: 249.5
Hydrophobic surface: 255.636	Hydrophilic surface: 257.592

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.