MMsINC Database Search


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MMsINC code: MMs02469576

Type: Neutral
Formula: C₁₄H₁₈N₃O₆P

SMILES:

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

InChI:

InChI=1/C14H18N3O6P/c1-8-5-17(13(19)16-12(8)18)11-4-9-10(22-11)6-21-24(20,23-9)14(2,3)7-15/h5,9-11H,4,6H2,1-3H3,(H,16,18,19)/t9-,10-,11-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5425 kcal/mol

Physical Properties
Molecular Weight: 355.287 g/mol	logS: -1.89946	SlogP: 0.397484	Reactive groups: 0

Topological Properties
Globularity: 0.14724	Sterimol/B1: 2.07756	Sterimol/B2: 4.04254	Sterimol/B3: 4.15104
Sterimol/B4: 6.67555	Sterimol/L: 14.4501

Surface and Volume Properties
Accessible surface: 543.456	Positive charged surface: 326.433	Negative charged surface: 217.023	Volume: 298
Hydrophobic surface: 288.056	Hydrophilic surface: 255.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.