MMsINC Database Search


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MMsINC code: MMs01243601

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(CCCOc1ccccc1C#N)c1ccccc1C#N

InChI:

InChI=1/C17H14N2O2/c18-12-14-6-1-3-8-16(14)20-10-5-11-21-17-9-4-2-7-15(17)13-19/h1-4,6-9H,5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3539 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.18361	SlogP: 3.27787	Reactive groups: 0

Topological Properties
Globularity: 0.00715342	Sterimol/B1: 2.37462	Sterimol/B2: 2.37794	Sterimol/B3: 3.29714
Sterimol/B4: 6.55107	Sterimol/L: 17.0218

Surface and Volume Properties
Accessible surface: 563.264	Positive charged surface: 315.672	Negative charged surface: 247.592	Volume: 277.25
Hydrophobic surface: 406.862	Hydrophilic surface: 156.402

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