MMsINC Database Search


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MMsINC code: MMs00194495

Type: Neutral
Formula: C₁₆H₁₀N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6309 kcal/mol

Physical Properties
Molecular Weight: 278.267 g/mol	logS: -5.15707	SlogP: 3.16377	Reactive groups: 0

Topological Properties
Globularity: 0.00401491	Sterimol/B1: 2.37465	Sterimol/B2: 2.37535	Sterimol/B3: 3.63797
Sterimol/B4: 7.18044	Sterimol/L: 15.7605

Surface and Volume Properties
Accessible surface: 514.005	Positive charged surface: 293.349	Negative charged surface: 220.655	Volume: 262.75
Hydrophobic surface: 343.795	Hydrophilic surface: 170.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.