MMsINC Database Search


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MMsINC code: MMs03541104

Type: Neutral
Formula: C₉H₈NO₄P

SMILES:

P(Oc1c2ncccc2ccc1)(O)(O)=O

InChI:

InChI=1/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.9166 kcal/mol

Physical Properties
Molecular Weight: 225.14 g/mol	logS: -1.4662	SlogP: 0.6361	Reactive groups: 0

Topological Properties
Globularity: 0.038022	Sterimol/B1: 2.54608	Sterimol/B2: 2.63968	Sterimol/B3: 3.31195
Sterimol/B4: 7.11671	Sterimol/L: 11.3932

Surface and Volume Properties
Accessible surface: 390.348	Positive charged surface: 207.98	Negative charged surface: 176.832	Volume: 181.875
Hydrophobic surface: 234.472	Hydrophilic surface: 155.876

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.