MMsINC Database Search


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

MMsINC code: MMs02440505

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

Oc1ccc(N=Nc2cc3c(cc2)cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-16-8-7-14(10-15(16)17(21)22)19-18-13-6-5-11-3-1-2-4-12(11)9-13/h1-10,20H,(H,21,22)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8772 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -5.02346	SlogP: 3.3243	Reactive groups: 0

Topological Properties
Globularity: 0.0291847	Sterimol/B1: 3.11141	Sterimol/B2: 3.16577	Sterimol/B3: 4.07821
Sterimol/B4: 4.37783	Sterimol/L: 17.0932

Surface and Volume Properties
Accessible surface: 526.352	Positive charged surface: 239.594	Negative charged surface: 274.062	Volume: 266.25
Hydrophobic surface: 411.045	Hydrophilic surface: 115.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs02440504
NCID-ZINC05104160