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NCID-ZINC05883079

MMsINC code: MMs02509335

Type: Ionized
Formula: C₁₅H₂₀N₅O₅P-2

SMILES:

P(OC\C(=C/CNc1ncnc2n(cnc12)C1OCCCC1)\C)(=O)([O-])[O-]

InChI:

InChI=1/C15H22N5O5P/c1-11(8-25-26(21,22)23)5-6-16-14-13-15(18-9-17-14)20(10-19-13)12-4-2-3-7-24-12/h5,9-10,12H,2-4,6-8H2,1H3,(H,16,17,18)(H2,21,22,23)/p-2/b11-5+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.80845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.329 g/mol	logS: -2.50204	SlogP: -0.2458	Reactive groups: 0

Topological Properties
Globularity: 0.0524837	Sterimol/B1: 2.15471	Sterimol/B2: 4.61816	Sterimol/B3: 5.1627
Sterimol/B4: 5.94382	Sterimol/L: 20.1622

Surface and Volume Properties
Accessible surface: 640.294	Positive charged surface: 427.045	Negative charged surface: 213.249	Volume: 330.75
Hydrophobic surface: 382.678	Hydrophilic surface: 257.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02509334
NCID-ZINC05883079