MMsINC Database Search


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MMsINC code: MMs03470874

Type: Neutral
Formula: C₈H₁₂N₅O₅P

SMILES:

P(O)(O)(=O)COCCn1c2c(nc1)NC(=NC2=O)N

InChI:

InChI=1/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)13(3-10-6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.752 kcal/mol

Physical Properties
Molecular Weight: 289.188 g/mol	logS: -0.27969	SlogP: -1.8885	Reactive groups: 0

Topological Properties
Globularity: 0.0966597	Sterimol/B1: 2.30162	Sterimol/B2: 3.44381	Sterimol/B3: 3.73094
Sterimol/B4: 5.89346	Sterimol/L: 14.7751

Surface and Volume Properties
Accessible surface: 476.08	Positive charged surface: 315.908	Negative charged surface: 160.172	Volume: 225.875
Hydrophobic surface: 137.317	Hydrophilic surface: 338.763

Pharmacophoric Properties
Hydrogen bond donors: 5	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.