MMsINC Database Search


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

MMsINC code: MMs03454167

Type: Neutral
Formula: C₇H₁₁NO₆P₂

SMILES:

P(O)(O)(=O)C(CP(O)(O)=O)c1ccncc1

InChI:

InChI=1/C7H11NO6P2/c9-15(10,11)5-7(16(12,13)14)6-1-3-8-4-2-6/h1-4,7H,5H2,(H2,9,10,11)(H2,12,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-54.3107 kcal/mol

Physical Properties
Molecular Weight: 267.114 g/mol	logS: 1.23874	SlogP: -1.5668	Reactive groups: 0

Topological Properties
Globularity: 0.359236	Sterimol/B1: 2.51498	Sterimol/B2: 4.19577	Sterimol/B3: 5.06693
Sterimol/B4: 5.50554	Sterimol/L: 9.75106

Surface and Volume Properties
Accessible surface: 412.137	Positive charged surface: 253.913	Negative charged surface: 158.223	Volume: 203.5
Hydrophobic surface: 157.835	Hydrophilic surface: 254.302

Pharmacophoric Properties
Hydrogen bond donors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.