MMsINC Database Search


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MMsINC code: MMs03699260

Type: Neutral
Formula: C₁₁H₁₅ClN₅O₅P

SMILES:

Clc1nc(nc2n(cnc12)CC(P(OC)(OC)=O)C(OC)=O)N

InChI:

InChI=1/C11H15ClN5O5P/c1-20-10(18)6(23(19,21-2)22-3)4-17-5-14-7-8(12)15-11(13)16-9(7)17/h5-6H,4H2,1-3H3,(H2,13,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5205 kcal/mol

Physical Properties
Molecular Weight: 363.698 g/mol	logS: -3.16313	SlogP: 0.2856	Reactive groups: 0

Topological Properties
Globularity: 0.218416	Sterimol/B1: 2.31534	Sterimol/B2: 5.04656	Sterimol/B3: 5.06789
Sterimol/B4: 5.62562	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 529.919	Positive charged surface: 377.748	Negative charged surface: 152.171	Volume: 287.5
Hydrophobic surface: 380.009	Hydrophilic surface: 149.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.