MMsINC Database Search


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MMsINC code: MMs02481802

Type: Neutral
Formula: C₁₂H₁₈N₃O₅P

SMILES:

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

InChI:

InChI=1/C12H18N3O5P/c1-7-5-15(12(17)13-11(7)16)10-4-8-9(19-10)6-18-21(20-8)14(2)3/h5,8-10H,4,6H2,1-3H3,(H,13,16,17)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5397 kcal/mol

Physical Properties
Molecular Weight: 315.266 g/mol	logS: -0.79002	SlogP: 0.7609	Reactive groups: 1

Topological Properties
Globularity: 0.133795	Sterimol/B1: 2.06256	Sterimol/B2: 4.01951	Sterimol/B3: 4.14223
Sterimol/B4: 6.53105	Sterimol/L: 14.3984

Surface and Volume Properties
Accessible surface: 508.246	Positive charged surface: 392.896	Negative charged surface: 115.35	Volume: 267.75
Hydrophobic surface: 352.088	Hydrophilic surface: 156.158

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.