MMsINC Database Search


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MMsINC code: MMs00457814

Type: Neutral
Formula: C₁₅H₂₂N₃O₇P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(=O)NN(C(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N3O7P/c1-10(2)24-26(23,25-11(3)4)15(20)16-17(12(5)19)13-6-8-14(9-7-13)18(21)22/h6-11H,1-5H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.397 kcal/mol

Physical Properties
Molecular Weight: 387.329 g/mol	logS: -3.9487	SlogP: 2.5452	Reactive groups: 0

Topological Properties
Globularity: 0.260145	Sterimol/B1: 3.11503	Sterimol/B2: 3.47494	Sterimol/B3: 7.00958
Sterimol/B4: 7.52565	Sterimol/L: 14.5872

Surface and Volume Properties
Accessible surface: 582.61	Positive charged surface: 304.71	Negative charged surface: 277.899	Volume: 339.5
Hydrophobic surface: 335.597	Hydrophilic surface: 247.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.