MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03787426

Type: Neutral
Formula: C₆H₉ClN₂O₆P₂

SMILES:

Clc1ncc(NC(P(O)(O)=O)P(O)(O)=O)cc1

InChI:

InChI=1/C6H9ClN2O6P2/c7-5-2-1-4(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)=13.2761 kcal/mol

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

Topological Properties
Globularity: 0.113228	Sterimol/B1: 3.04707	Sterimol/B2: 3.21116	Sterimol/B3: 3.71229
Sterimol/B4: 5.33467	Sterimol/L: 13.5623

Surface and Volume Properties
Accessible surface: 430.958	Positive charged surface: 178.856	Negative charged surface: 252.102	Volume: 210.5
Hydrophobic surface: 175.293	Hydrophilic surface: 255.665

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.