MMsINC Database Search


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MMsINC code: MMs00260947

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

OCC#Cc1cc2c(nc1)cccc2

InChI:

InChI=1/C12H9NO/c14-7-3-4-10-8-11-5-1-2-6-12(11)13-9-10/h1-2,5-6,8-9,14H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8039 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.67268	SlogP: 1.57861	Reactive groups: 0

Topological Properties
Globularity: 0.00555759	Sterimol/B1: 2.37368	Sterimol/B2: 2.37643	Sterimol/B3: 2.87841
Sterimol/B4: 4.99039	Sterimol/L: 14.4986

Surface and Volume Properties
Accessible surface: 413.784	Positive charged surface: 241.17	Negative charged surface: 167.078	Volume: 187.25
Hydrophobic surface: 300.36	Hydrophilic surface: 113.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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.