MMsINC Database Search


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

MMsINC code: MMs02911437

Type: Neutral
Formula: C₇H₆N₂O

SMILES:

O(CC#N)c1ncccc1

InChI:

InChI=1/C7H6N2O/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0782 kcal/mol

Physical Properties
Molecular Weight: 134.138 g/mol	logS: -0.86575	SlogP: 0.983984	Reactive groups: 0

Topological Properties
Globularity: 0.0169603	Sterimol/B1: 2.37339	Sterimol/B2: 2.37671	Sterimol/B3: 2.91012
Sterimol/B4: 4.81651	Sterimol/L: 11.7473

Surface and Volume Properties
Accessible surface: 325.907	Positive charged surface: 205.378	Negative charged surface: 120.529	Volume: 131.75
Hydrophobic surface: 205.184	Hydrophilic surface: 120.723

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.