MMsINC Database Search


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MMsINC code: MMs02481804

Type: Neutral
Formula: C₁₂H₁₈N₃O₆P

SMILES:

P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)N(C)C

InChI:

InChI=1/C12H18N3O6P/c1-7-5-15(12(17)13-11(7)16)10-4-8-9(20-10)6-19-22(18,21-8)14(2)3/h5,8-10H,4,6H2,1-3H3,(H,13,16,17)/t8-,9+,10+,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.96906 kcal/mol

Physical Properties
Molecular Weight: 331.265 g/mol	logS: -0.64054	SlogP: -0.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0787367	Sterimol/B1: 2.17604	Sterimol/B2: 2.90654	Sterimol/B3: 4.45469
Sterimol/B4: 6.76805	Sterimol/L: 15.5909

Surface and Volume Properties
Accessible surface: 525.835	Positive charged surface: 378.245	Negative charged surface: 147.59	Volume: 275.375
Hydrophobic surface: 360.872	Hydrophilic surface: 164.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.