MMsINC Database Search


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MMsINC code: MMs03413030

Type: Neutral
Formula: C₁₂H₂₀N₅O₄P

SMILES:

P(OCC)(OCC)(=O)COCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C12H20N5O4P/c1-3-20-22(18,21-4-2)9-19-6-5-17-8-16-10-11(13)14-7-15-12(10)17/h7-8H,3-6,9H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8314 kcal/mol

Physical Properties
Molecular Weight: 329.297 g/mol	logS: -1.92149	SlogP: 0.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0877545	Sterimol/B1: 2.49405	Sterimol/B2: 3.87011	Sterimol/B3: 3.98878
Sterimol/B4: 7.51827	Sterimol/L: 16.7236

Surface and Volume Properties
Accessible surface: 577.283	Positive charged surface: 439.712	Negative charged surface: 137.571	Volume: 294.25
Hydrophobic surface: 329.036	Hydrophilic surface: 248.247

Pharmacophoric Properties
Hydrogen bond donors: 1	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.