MMsINC Database Search


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MMsINC code: MMs02999526

Type: Ionized
Formula: C₁₄H₁₀NO₃-

SMILES:

O=C([O-])c1ccc(/[N+](/[O-])=C/c2ccccc2)cc1

InChI:

InChI=1/C14H11NO3/c16-14(17)12-6-8-13(9-7-12)15(18)10-11-4-2-1-3-5-11/h1-10H,(H,16,17)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9697 kcal/mol

Physical Properties
Molecular Weight: 240.238 g/mol	logS: -3.87276	SlogP: 1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0261692	Sterimol/B1: 2.55302	Sterimol/B2: 3.12558	Sterimol/B3: 3.54409
Sterimol/B4: 3.90954	Sterimol/L: 15.7623

Surface and Volume Properties
Accessible surface: 460.316	Positive charged surface: 203.417	Negative charged surface: 256.899	Volume: 226.5
Hydrophobic surface: 345.834	Hydrophilic surface: 114.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02999525
PUBCHEM-ZINC03133960