MMsINC Database Search


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MMsINC code: MMs00825008

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

Oc1ccc2c(cccc2)c1N=Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-15-10-7-11-3-1-2-4-14(11)16(15)19-18-13-8-5-12(6-9-13)17(21)22/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)=67.3285 kcal/mol

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

Topological Properties
Globularity: 0.0328367	Sterimol/B1: 2.54532	Sterimol/B2: 2.74909	Sterimol/B3: 3.53046
Sterimol/B4: 7.36497	Sterimol/L: 15.8132

Surface and Volume Properties
Accessible surface: 510.255	Positive charged surface: 228.917	Negative charged surface: 270.606	Volume: 268.5
Hydrophobic surface: 388.889	Hydrophilic surface: 121.366

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:

MMs00825007
CHEMBRIDGE-ZINC05005187