MMsINC Database Search


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MMsINC code: MMs00538037

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

O=C(NCC=C)C#Cc1ccccc1

InChI:

InChI=1/C12H11NO/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h2-7H,1,10H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.62692 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.95548	SlogP: 1.34031	Reactive groups: 0

Topological Properties
Globularity: 0.0140664	Sterimol/B1: 2.27589	Sterimol/B2: 3.1562	Sterimol/B3: 3.19221
Sterimol/B4: 4.96366	Sterimol/L: 15.3584

Surface and Volume Properties
Accessible surface: 441.44	Positive charged surface: 233.6	Negative charged surface: 207.841	Volume: 196.875
Hydrophobic surface: 319.152	Hydrophilic surface: 122.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.