MMsINC Database Search


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

MMsINC code: MMs03225259

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1cccnc1

InChI:

InChI=1/C14H11NO2/c16-13-6-4-12(5-7-13)14(17)8-3-11-2-1-9-15-10-11/h1-10,16H/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2569 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.34342	SlogP: 2.6833	Reactive groups: 1

Topological Properties
Globularity: 0.00161113	Sterimol/B1: 2.10077	Sterimol/B2: 2.24739	Sterimol/B3: 4.06608
Sterimol/B4: 4.1375	Sterimol/L: 15.294

Surface and Volume Properties
Accessible surface: 453.001	Positive charged surface: 259.32	Negative charged surface: 193.681	Volume: 219.875
Hydrophobic surface: 350.908	Hydrophilic surface: 102.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.