MMsINC Database Search


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MMsINC code: MMs03331690

Type: Ionized
Formula: C₁₇H₁₅N₂O₂-

SMILES:

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

InChI:

InChI=1/C17H16N2O2/c1-13(11-14-5-3-2-4-6-14)12-18-19-16-9-7-15(8-10-16)17(20)21/h2-12,19H,1H3,(H,20,21)/p-1/b13-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.973 kcal/mol

Physical Properties
Molecular Weight: 279.319 g/mol	logS: -3.75953	SlogP: 2.5513	Reactive groups: 0

Topological Properties
Globularity: 0.0330612	Sterimol/B1: 2.84764	Sterimol/B2: 3.63178	Sterimol/B3: 3.65336
Sterimol/B4: 5.26184	Sterimol/L: 19.1717

Surface and Volume Properties
Accessible surface: 556.852	Positive charged surface: 307.056	Negative charged surface: 249.796	Volume: 281.875
Hydrophobic surface: 426.819	Hydrophilic surface: 130.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03331689
PUBCHEM-ZINC05638455