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MMsINC code: MMs03407726

Type: Neutral
Formula: C₁₃H₂₀N₅O₄P

SMILES:

[PH](OCC1OC(n2c3ncnc(N)c3nc2)CC1)(OC(C)C)=O

InChI:

InChI=1/C13H20N5O4P/c1-8(2)22-23(19)20-5-9-3-4-10(21-9)18-7-17-11-12(14)15-6-16-13(11)18/h6-10,23H,3-5H2,1-2H3,(H2,14,15,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5842 kcal/mol

Physical Properties
Molecular Weight: 341.308 g/mol	logS: -3.26043	SlogP: 0.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0578225	Sterimol/B1: 2.62399	Sterimol/B2: 2.78246	Sterimol/B3: 4.33653
Sterimol/B4: 7.74352	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 609.881	Positive charged surface: 433.788	Negative charged surface: 176.093	Volume: 299.5
Hydrophobic surface: 349.17	Hydrophilic surface: 260.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.