MMsINC Database Search


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

MMsINC code: MMs03212865

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)\C=C\c1nc2ncccc2cc1

InChI:

InChI=1/C17H14N2O/c1-20-16-10-5-13(6-11-16)4-8-15-9-7-14-3-2-12-18-17(14)19-15/h2-12H,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5932 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.87548	SlogP: 3.8088	Reactive groups: 0

Topological Properties
Globularity: 0.00229973	Sterimol/B1: 2.37501	Sterimol/B2: 2.37509	Sterimol/B3: 3.69284
Sterimol/B4: 4.86758	Sterimol/L: 18.2602

Surface and Volume Properties
Accessible surface: 518.286	Positive charged surface: 316.773	Negative charged surface: 195.977	Volume: 265.125
Hydrophobic surface: 467.173	Hydrophilic surface: 51.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.