MMsINC Database Search


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MMsINC code: MMs01741157

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

Oc1ccccc1\N=C\C=1CCCC=1C#N

InChI:

InChI=1/C13H12N2O/c14-8-10-4-3-5-11(10)9-15-12-6-1-2-7-13(12)16/h1-2,6-7,9,16H,3-5H2/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2699 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.51004	SlogP: 3.09858	Reactive groups: 0

Topological Properties
Globularity: 0.0608602	Sterimol/B1: 2.45752	Sterimol/B2: 2.93797	Sterimol/B3: 3.87615
Sterimol/B4: 6.12167	Sterimol/L: 13.5519

Surface and Volume Properties
Accessible surface: 438.271	Positive charged surface: 278.789	Negative charged surface: 159.482	Volume: 213
Hydrophobic surface: 324.37	Hydrophilic surface: 113.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.