MMsINC Database Search


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

MMsINC code: MMs02853709

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C(C)c1c2cc(ccc2[nH]c1)C#N

InChI:

InChI=1/C11H8N2O/c1-7(14)10-6-13-11-3-2-8(5-12)4-9(10)11/h2-4,6,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3007 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -2.33798	SlogP: 2.24218	Reactive groups: 0

Topological Properties
Globularity: 0.010373	Sterimol/B1: 2.10624	Sterimol/B2: 2.5133	Sterimol/B3: 3.95426
Sterimol/B4: 5.14649	Sterimol/L: 11.7805

Surface and Volume Properties
Accessible surface: 376.281	Positive charged surface: 188.229	Negative charged surface: 182.185	Volume: 177.375
Hydrophobic surface: 216.486	Hydrophilic surface: 159.795

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.