MMsINC Database Search


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MMsINC code: MMs03413060

Type: Neutral
Formula: C₁₀H₁₆N₅O₄P

SMILES:

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

InChI:

InChI=1/C10H16N5O4P/c1-2-19-20(16,17)7-18-4-3-15-6-14-8-9(11)12-5-13-10(8)15/h5-6H,2-4,7H2,1H3,(H,16,17)(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5354 kcal/mol

Physical Properties
Molecular Weight: 301.243 g/mol	logS: -1.2491	SlogP: -0.1993	Reactive groups: 0

Topological Properties
Globularity: 0.0882407	Sterimol/B1: 2.45501	Sterimol/B2: 3.77043	Sterimol/B3: 5.05343
Sterimol/B4: 5.534	Sterimol/L: 16.6063

Surface and Volume Properties
Accessible surface: 541.309	Positive charged surface: 410.857	Negative charged surface: 130.453	Volume: 258.75
Hydrophobic surface: 276.943	Hydrophilic surface: 264.366

Pharmacophoric Properties
Hydrogen bond donors: 3	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.