MMsINC Database Search


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MMsINC code: MMs03142091

Type: Ionized
Formula: C₁₆H₉N₂O₃-

SMILES:

o1c(ccc1C=C(C#N)C#N)-c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C16H10N2O3/c1-10-2-3-12(7-14(10)16(19)20)15-5-4-13(21-15)6-11(8-17)9-18/h2-7H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1949 kcal/mol

Physical Properties
Molecular Weight: 277.259 g/mol	logS: -5.47911	SlogP: 2.04909	Reactive groups: 0

Topological Properties
Globularity: 0.0276917	Sterimol/B1: 2.82533	Sterimol/B2: 3.81459	Sterimol/B3: 4.45163
Sterimol/B4: 5.28653	Sterimol/L: 15.3953

Surface and Volume Properties
Accessible surface: 505.088	Positive charged surface: 224.712	Negative charged surface: 280.376	Volume: 258.375
Hydrophobic surface: 288.935	Hydrophilic surface: 216.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03142090
PUBCHEM-ZINC04616570