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MMsINC code: MMs03415344

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

Oc1ccc2c(ccc(c2)C(=O)[O-])c1N=Nc1ccccc1

InChI:

InChI=1/C17H12N2O3/c20-15-9-7-11-10-12(17(21)22)6-8-14(11)16(15)19-18-13-4-2-1-3-5-13/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)=68.6595 kcal/mol

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

Topological Properties
Globularity: 0.0147511	Sterimol/B1: 2.49369	Sterimol/B2: 2.77486	Sterimol/B3: 4.23451
Sterimol/B4: 6.68755	Sterimol/L: 15.8866

Surface and Volume Properties
Accessible surface: 510.959	Positive charged surface: 220.96	Negative charged surface: 278.119	Volume: 269
Hydrophobic surface: 389.55	Hydrophilic surface: 121.409

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

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Parent related molecule:

MMs03415343
PUBCHEM-ZINC05848662