MMsINC Database Search


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

MMsINC code: MMs01666015

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O\N=C\c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C11H12N2O/c1-2-8-4-3-5-10-9(7-13-14)6-12-11(8)10/h3-7,12,14H,2H2,1H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5817 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.1718	SlogP: 2.53837	Reactive groups: 0

Topological Properties
Globularity: 0.0435529	Sterimol/B1: 2.11804	Sterimol/B2: 3.48757	Sterimol/B3: 4.08752
Sterimol/B4: 5.42827	Sterimol/L: 12.9856

Surface and Volume Properties
Accessible surface: 398.053	Positive charged surface: 242.46	Negative charged surface: 150.456	Volume: 189.875
Hydrophobic surface: 242.192	Hydrophilic surface: 155.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.