MMsINC Database Search


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MMsINC code: MMs01956228

Type: Neutral
Formula: C₇H₁₃N₂O₆P₂+

SMILES:

P(O)(O)(=O)C(P(O)(O)=O)C[n+]1ccc(N)cc1

InChI:

InChI=1/C7H12N2O6P2/c8-6-1-3-9(4-2-6)5-7(16(10,11)12)17(13,14)15/h1-4,7-8H,5H2,(H4,10,11,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-75.2835 kcal/mol

Physical Properties
Molecular Weight: 283.137 g/mol	logS: 1.74107	SlogP: -2.6362	Reactive groups: 0

Topological Properties
Globularity: 0.130475	Sterimol/B1: 2.36283	Sterimol/B2: 4.11647	Sterimol/B3: 4.16459
Sterimol/B4: 4.57827	Sterimol/L: 12.6524

Surface and Volume Properties
Accessible surface: 431.748	Positive charged surface: 276.331	Negative charged surface: 155.418	Volume: 217.125
Hydrophobic surface: 125.863	Hydrophilic surface: 305.885

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
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.