MMsINC Database Search


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MMsINC code: MMs03454425

Type: Neutral
Formula: C₈H₁₂N₅O₄P

SMILES:

P(O)(O)(=O)COCCn1c2c(nc1)ncnc2N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.9628 kcal/mol

Physical Properties
Molecular Weight: 273.189 g/mol	logS: -0.57671	SlogP: -1.2435	Reactive groups: 0

Topological Properties
Globularity: 0.112813	Sterimol/B1: 2.097	Sterimol/B2: 4.11386	Sterimol/B3: 4.63036
Sterimol/B4: 4.88265	Sterimol/L: 14.0855

Surface and Volume Properties
Accessible surface: 454.005	Positive charged surface: 304.42	Negative charged surface: 149.585	Volume: 220.75
Hydrophobic surface: 159.881	Hydrophilic surface: 294.124

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.