MMsINC Database Search


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

MMsINC code: MMs00128304

Type: Neutral
Formula: C₁₄H₈N₂O

SMILES:

o1c(ccc1C=C(C#N)C#N)-c1ccccc1

InChI:

InChI=1/C14H8N2O/c15-9-11(10-16)8-13-6-7-14(17-13)12-4-2-1-3-5-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0095 kcal/mol

Physical Properties
Molecular Weight: 220.231 g/mol	logS: -4.77534	SlogP: 3.37717	Reactive groups: 0

Topological Properties
Globularity: 1.9773e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09981	Sterimol/B3: 3.72825
Sterimol/B4: 5.42512	Sterimol/L: 14.729

Surface and Volume Properties
Accessible surface: 433.489	Positive charged surface: 208.6	Negative charged surface: 224.889	Volume: 219.25
Hydrophobic surface: 297.7	Hydrophilic surface: 135.789

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.