MMsINC Database Search


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MMsINC code: MMs02814267

Type: Neutral
Formula: C₈H₁₂N₅O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(ncc2nc1)N

InChI:

InChI=1/C8H12N5O4P/c9-8-10-3-6-7(12-8)13(4-11-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,12)(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.0318 kcal/mol

Physical Properties
Molecular Weight: 273.189 g/mol	logS: -0.86719	SlogP: -1.2435	Reactive groups: 0

Topological Properties
Globularity: 0.0960557	Sterimol/B1: 2.3369	Sterimol/B2: 3.58555	Sterimol/B3: 4.55842
Sterimol/B4: 5.46576	Sterimol/L: 13.5633

Surface and Volume Properties
Accessible surface: 471.368	Positive charged surface: 338.586	Negative charged surface: 132.782	Volume: 219.625
Hydrophobic surface: 200.175	Hydrophilic surface: 271.193

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.