MMsINC Database Search


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MMsINC code: MMs03699129

Type: Neutral
Formula: C₁₂H₂₀N₅O₄P

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8182 kcal/mol

Physical Properties
Molecular Weight: 329.297 g/mol	logS: -1.43766	SlogP: 0.0205	Reactive groups: 0

Topological Properties
Globularity: 0.0852839	Sterimol/B1: 2.4194	Sterimol/B2: 3.91811	Sterimol/B3: 5.01942
Sterimol/B4: 6.33739	Sterimol/L: 15.9936

Surface and Volume Properties
Accessible surface: 577.524	Positive charged surface: 431.482	Negative charged surface: 146.042	Volume: 290.5
Hydrophobic surface: 326.262	Hydrophilic surface: 251.262

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.