MMsINC Database Search


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MMsINC code: MMs02269785

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

O=C([O-])c1[n+]([O-])cc2c(c1)cccc2

InChI:

InChI=1/C10H7NO3/c12-10(13)9-5-7-3-1-2-4-8(7)6-11(9)14/h1-6H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1202 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.72068	SlogP: -0.1633	Reactive groups: 0

Topological Properties
Globularity: 0.0217601	Sterimol/B1: 2.94581	Sterimol/B2: 2.94599	Sterimol/B3: 3.02202
Sterimol/B4: 5.26826	Sterimol/L: 11.2707

Surface and Volume Properties
Accessible surface: 361.704	Positive charged surface: 126.98	Negative charged surface: 224.273	Volume: 165
Hydrophobic surface: 236.028	Hydrophilic surface: 125.676

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:

MMs02269784
NCID-ZINC01621963