MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02500263

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

O=C(\C(=C/c1[nH]ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C14H10N2O/c15-10-12(9-13-7-4-8-16-13)14(17)11-5-2-1-3-6-11/h1-9,16H/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4125 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -2.94661	SlogP: 2.80458	Reactive groups: 1

Topological Properties
Globularity: 0.0154648	Sterimol/B1: 2.50543	Sterimol/B2: 2.65935	Sterimol/B3: 3.21392
Sterimol/B4: 4.95689	Sterimol/L: 14.5706

Surface and Volume Properties
Accessible surface: 441.232	Positive charged surface: 204.031	Negative charged surface: 237.201	Volume: 217
Hydrophobic surface: 326.917	Hydrophilic surface: 114.315

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.