MMsINC Database Search


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

MMsINC code: MMs02820240

Type: Neutral
Formula: C₁₄H₈N₂O

SMILES:

o1c2c(cncc2)c(C#N)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.116 kcal/mol

Physical Properties
Molecular Weight: 220.231 g/mol	logS: -4.31818	SlogP: 3.36648	Reactive groups: 0

Topological Properties
Globularity: 1.98236e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09969	Sterimol/B3: 3.69094
Sterimol/B4: 5.73952	Sterimol/L: 13.7397

Surface and Volume Properties
Accessible surface: 424.163	Positive charged surface: 242.374	Negative charged surface: 176.312	Volume: 211.125
Hydrophobic surface: 339.408	Hydrophilic surface: 84.755

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.