MMsINC Database Search


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MMsINC code: MMs03142110

Type: Ionized
Formula: C₁₈H₁₅N₂O₅P-2

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\c1c2c(ccc1)cccc2)(=O)([O-])[O-]

InChI:

InChI=1/C18H17N2O5P/c1-12-18(21)16(14(9-19-12)11-25-26(22,23)24)10-20-17-8-4-6-13-5-2-3-7-15(13)17/h2-10,21H,11H2,1H3,(H2,22,23,24)/p-2/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6572 kcal/mol

Physical Properties
Molecular Weight: 370.301 g/mol	logS: -3.58244	SlogP: 1.54092	Reactive groups: 0

Topological Properties
Globularity: 0.0995104	Sterimol/B1: 2.05122	Sterimol/B2: 3.27902	Sterimol/B3: 4.77724
Sterimol/B4: 10.3019	Sterimol/L: 15.3056

Surface and Volume Properties
Accessible surface: 605.919	Positive charged surface: 299.407	Negative charged surface: 297.317	Volume: 321.25
Hydrophobic surface: 430.5	Hydrophilic surface: 175.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03142109
PUBCHEM-ZINC04616624