MMsINC Database Search


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MMsINC code: MMs03779457

Type: Neutral
Formula: C₉H₁₄N₅O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(c2nc1)C)N

InChI:

InChI=1/C9H14N5O4P/c1-6-7-8(13-9(10)12-6)14(4-11-7)2-3-18-5-19(15,16)17/h4H,2-3,5H2,1H3,(H2,10,12,13)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.11492 kcal/mol

Physical Properties
Molecular Weight: 287.216 g/mol	logS: -1.18058	SlogP: -0.93508	Reactive groups: 0

Topological Properties
Globularity: 0.0936562	Sterimol/B1: 2.54111	Sterimol/B2: 2.67256	Sterimol/B3: 4.67604
Sterimol/B4: 6.54119	Sterimol/L: 14.8001

Surface and Volume Properties
Accessible surface: 505.86	Positive charged surface: 357.923	Negative charged surface: 147.937	Volume: 239.875
Hydrophobic surface: 243.286	Hydrophilic surface: 262.574

Pharmacophoric Properties
Hydrogen bond donors: 4	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.