MMsINC Database Search


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

MMsINC code: MMs00002973

Type: Neutral
Formula: C₈H₄N₂O₂

SMILES:

Oc1ccc(O)c(C#N)c1C#N

InChI:

InChI=1/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6171 kcal/mol

Physical Properties
Molecular Weight: 160.132 g/mol	logS: -1.36284	SlogP: 0.841168	Reactive groups: 0

Topological Properties
Globularity: 0.0177245	Sterimol/B1: 2.16884	Sterimol/B2: 2.30607	Sterimol/B3: 2.42196
Sterimol/B4: 6.57798	Sterimol/L: 9.05094

Surface and Volume Properties
Accessible surface: 331.548	Positive charged surface: 163.963	Negative charged surface: 167.585	Volume: 141.25
Hydrophobic surface: 104.508	Hydrophilic surface: 227.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.