MMsINC Database Search


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MMsINC code: MMs02370300

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C(=O)C(C(C#N)c1c2c(ccc1)cccc2)C#N)CC

InChI:

InChI=1/C17H14N2O2/c1-2-21-17(20)16(11-19)15(10-18)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,15-16H,2H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4919 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.41895	SlogP: 3.14987	Reactive groups: 0

Topological Properties
Globularity: 0.0796891	Sterimol/B1: 3.67794	Sterimol/B2: 4.83037	Sterimol/B3: 5.19526
Sterimol/B4: 6.01669	Sterimol/L: 15.5116

Surface and Volume Properties
Accessible surface: 522.931	Positive charged surface: 269.162	Negative charged surface: 246.948	Volume: 274.25
Hydrophobic surface: 355.945	Hydrophilic surface: 166.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.