MMsINC Database Search


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MMsINC code: MMs00412446

Type: Neutral
Formula: C₁₇H₉N₃O₃

SMILES:

o1c(ccc1C=C(C#N)C#N)-c1cc(ccc1)C(OCC#N)=O

InChI:

InChI=1/C17H9N3O3/c18-6-7-22-17(21)14-3-1-2-13(9-14)16-5-4-15(23-16)8-12(10-19)11-20/h1-5,8-9H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1431 kcal/mol

Physical Properties
Molecular Weight: 303.277 g/mol	logS: -5.53444	SlogP: 3.05755	Reactive groups: 0

Topological Properties
Globularity: 0.00345203	Sterimol/B1: 2.37466	Sterimol/B2: 2.37544	Sterimol/B3: 2.47829
Sterimol/B4: 8.63568	Sterimol/L: 17.6135

Surface and Volume Properties
Accessible surface: 548.613	Positive charged surface: 278.863	Negative charged surface: 269.75	Volume: 282.375
Hydrophobic surface: 283.998	Hydrophilic surface: 264.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.