MMsINC Database Search


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MMsINC code: MMs03431436

Type: Neutral
Formula: C₉H₁₆N₆O₄P+

SMILES:

P(O)(O)(=O)COC(C[n+]1c2nc(nc(N)c2[nH]c1)N)C

InChI:

InChI=1/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H6,10,11,13,14,16,17,18)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.5093 kcal/mol

Physical Properties
Molecular Weight: 303.239 g/mol	logS: -1.20215	SlogP: -1.8537	Reactive groups: 0

Topological Properties
Globularity: 0.293721	Sterimol/B1: 2.7078	Sterimol/B2: 3.53972	Sterimol/B3: 5.44336
Sterimol/B4: 5.57858	Sterimol/L: 12.0914

Surface and Volume Properties
Accessible surface: 493.109	Positive charged surface: 360.394	Negative charged surface: 132.715	Volume: 250.75
Hydrophobic surface: 115.827	Hydrophilic surface: 377.282

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 4
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.