MMsINC Database Search


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MMsINC code: MMs03783280

Type: Neutral
Formula: C₆H₉ClN₂O₆P₂

SMILES:

Clc1ncccc1NC(P(O)(O)=O)P(O)(O)=O

InChI:

InChI=1/C6H9ClN2O6P2/c7-5-4(2-1-3-8-5)9-6(16(10,11)12)17(13,14)15/h1-3,6,9H,(H2,10,11,12)(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1778 kcal/mol

Physical Properties
Molecular Weight: 302.547 g/mol	logS: 0.9338	SlogP: -1.3545	Reactive groups: 0

Topological Properties
Globularity: 0.138322	Sterimol/B1: 2.32043	Sterimol/B2: 3.55839	Sterimol/B3: 4.82862
Sterimol/B4: 5.5628	Sterimol/L: 12.5215

Surface and Volume Properties
Accessible surface: 427.538	Positive charged surface: 192.54	Negative charged surface: 234.998	Volume: 209.375
Hydrophobic surface: 180.743	Hydrophilic surface: 246.795

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