MMsINC Database Search


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MMsINC code: MMs02117753

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C1CCCc2c1n(c1c2cccc1)CCC#N

InChI:

InChI=1/C15H14N2O/c16-9-4-10-17-13-7-2-1-5-11(13)12-6-3-8-14(18)15(12)17/h1-2,5,7H,3-4,6,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8169 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.55347	SlogP: 3.34035	Reactive groups: 0

Topological Properties
Globularity: 0.0769474	Sterimol/B1: 2.5511	Sterimol/B2: 2.67634	Sterimol/B3: 3.03448
Sterimol/B4: 9.76357	Sterimol/L: 11.5636

Surface and Volume Properties
Accessible surface: 455.642	Positive charged surface: 277.858	Negative charged surface: 172.22	Volume: 239
Hydrophobic surface: 340.546	Hydrophilic surface: 115.096

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.