MMsINC Database Search


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MMsINC code: MMs02314718

Type: Neutral
Formula: C₈H₇INO₄P

SMILES:

Ic1cc2c([nH]cc2OP(O)(O)=O)cc1

InChI:

InChI=1/C8H7INO4P/c9-5-1-2-7-6(3-5)8(4-10-7)14-15(11,12)13/h1-4,10H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.5476 kcal/mol

Physical Properties
Molecular Weight: 339.025 g/mol	logS: -2.15908	SlogP: 1.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0475264	Sterimol/B1: 2.835	Sterimol/B2: 3.02523	Sterimol/B3: 4.91697
Sterimol/B4: 5.34742	Sterimol/L: 12.0391

Surface and Volume Properties
Accessible surface: 423.678	Positive charged surface: 160.476	Negative charged surface: 259.057	Volume: 201.5
Hydrophobic surface: 236.159	Hydrophilic surface: 187.519

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.