MMsINC Database Search


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MMsINC code: MMs03809857

Type: Neutral
Formula: C₁₀H₁₄N₅O₄PS

SMILES:

S1C(CCC1P(O)(O)=O)Cn1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H14N5O4PS/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(21-5)20(17,18)19/h4-6H,1-3H2,(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8223 kcal/mol

Physical Properties
Molecular Weight: 331.293 g/mol	logS: -1.85654	SlogP: -0.8317	Reactive groups: 0

Topological Properties
Globularity: 0.0932256	Sterimol/B1: 2.38409	Sterimol/B2: 2.64818	Sterimol/B3: 4.69635
Sterimol/B4: 6.27533	Sterimol/L: 14.6404

Surface and Volume Properties
Accessible surface: 512.724	Positive charged surface: 330.659	Negative charged surface: 182.065	Volume: 260
Hydrophobic surface: 185.799	Hydrophilic surface: 326.925

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.