MMsINC Database Search


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MMsINC code: MMs03025948

Type: Neutral
Formula: C₈H₁₄N₃O₆P

SMILES:

P(O)(O)(=O)COC(CN1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.50283 kcal/mol

Physical Properties
Molecular Weight: 279.189 g/mol	logS: 0.5161	SlogP: -2.2646	Reactive groups: 0

Topological Properties
Globularity: 0.190066	Sterimol/B1: 2.54805	Sterimol/B2: 2.96172	Sterimol/B3: 4.99329
Sterimol/B4: 6.63263	Sterimol/L: 12.2452

Surface and Volume Properties
Accessible surface: 437.081	Positive charged surface: 302.256	Negative charged surface: 134.826	Volume: 225.25
Hydrophobic surface: 167.872	Hydrophilic surface: 269.209

Pharmacophoric Properties
Hydrogen bond donors: 5	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.