MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00746972

Type: Ionized
Formula: C₁₈H₁₅N₂O₅P-2

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\c1cc2c(cc1)cccc2)(=O)([O-])[O-]

InChI:

InChI=1/C18H17N2O5P/c1-12-18(21)17(15(9-19-12)11-25-26(22,23)24)10-20-16-7-6-13-4-2-3-5-14(13)8-16/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)=36.7394 kcal/mol

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

Topological Properties
Globularity: 0.085233	Sterimol/B1: 2.04974	Sterimol/B2: 4.03699	Sterimol/B3: 4.3591
Sterimol/B4: 10.3863	Sterimol/L: 15.8371

Surface and Volume Properties
Accessible surface: 611.634	Positive charged surface: 309.417	Negative charged surface: 292.147	Volume: 322.5
Hydrophobic surface: 430.138	Hydrophilic surface: 181.496

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:

MMs00746971
CHEMBRIDGE-ZINC02990474