MMsINC Database Search


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

MMsINC code: MMs02331328

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C1N(c2c(cccc2)C(=C1)CC#N)C

InChI:

InChI=1/C12H10N2O/c1-14-11-5-3-2-4-10(11)9(6-7-13)8-12(14)15/h2-5,8H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1209 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.37808	SlogP: 1.96008	Reactive groups: 0

Topological Properties
Globularity: 0.0700329	Sterimol/B1: 2.59656	Sterimol/B2: 3.7463	Sterimol/B3: 3.80341
Sterimol/B4: 6.50342	Sterimol/L: 10.7227

Surface and Volume Properties
Accessible surface: 390.557	Positive charged surface: 231.116	Negative charged surface: 159.44	Volume: 195.25
Hydrophobic surface: 274.303	Hydrophilic surface: 116.254

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.