MMsINC Database Search


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MMsINC code: MMs03809841

Type: Neutral
Formula: C₁₂H₁₉N₆O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(nc(N3CCCC3)c2nc1)N

InChI:

InChI=1/C12H19N6O4P/c13-12-15-10(17-3-1-2-4-17)9-11(16-12)18(7-14-9)5-6-22-8-23(19,20)21/h7H,1-6,8H2,(H2,13,15,16)(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6278 kcal/mol

Physical Properties
Molecular Weight: 342.296 g/mol	logS: -1.65824	SlogP: -0.6433	Reactive groups: 0

Topological Properties
Globularity: 0.064375	Sterimol/B1: 2.37763	Sterimol/B2: 2.87612	Sterimol/B3: 4.666
Sterimol/B4: 7.30837	Sterimol/L: 17.0408

Surface and Volume Properties
Accessible surface: 579.113	Positive charged surface: 438.752	Negative charged surface: 140.361	Volume: 290.875
Hydrophobic surface: 307.279	Hydrophilic surface: 271.834

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.