MMsINC Database Search


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MMsINC code: MMs02865449

Type: Neutral
Formula: C₁₀H₇N₂O₄P

SMILES:

P(Oc1c2nc(ccc2ccc1)C#N)(O)(O)=O

InChI:

InChI=1/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.03313 kcal/mol

Physical Properties
Molecular Weight: 250.15 g/mol	logS: -1.97005	SlogP: 0.507784	Reactive groups: 0

Topological Properties
Globularity: 0.0516541	Sterimol/B1: 2.53551	Sterimol/B2: 2.68275	Sterimol/B3: 3.23106
Sterimol/B4: 8.92105	Sterimol/L: 11.5369

Surface and Volume Properties
Accessible surface: 418.526	Positive charged surface: 193.337	Negative charged surface: 219.653	Volume: 201.625
Hydrophobic surface: 185.1	Hydrophilic surface: 233.426

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.