MMsINC Database Search


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

MMsINC code: MMs02208685

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(NCCC#N)c1ccc(cc1)C

InChI:

InChI=1/C11H12N2O/c1-9-3-5-10(6-4-9)11(14)13-8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9984 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.26422	SlogP: 1.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0152907	Sterimol/B1: 2.37777	Sterimol/B2: 2.51212	Sterimol/B3: 3.07931
Sterimol/B4: 4.68115	Sterimol/L: 15.329

Surface and Volume Properties
Accessible surface: 421.603	Positive charged surface: 250.049	Negative charged surface: 171.554	Volume: 193.875
Hydrophobic surface: 297.383	Hydrophilic surface: 124.22

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.