MMsINC Database Search


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

MMsINC code: MMs02746697

Type: Neutral
Formula: C₁₄H₉NO

SMILES:

O=C1c2c(C=Cc3ncccc13)cccc2

InChI:

InChI=1/C14H9NO/c16-14-11-5-2-1-4-10(11)7-8-13-12(14)6-3-9-15-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2801 kcal/mol

Physical Properties
Molecular Weight: 207.232 g/mol	logS: -2.95425	SlogP: 2.7964	Reactive groups: 0

Topological Properties
Globularity: 0.108592	Sterimol/B1: 2.19843	Sterimol/B2: 4.04944	Sterimol/B3: 4.42728
Sterimol/B4: 4.83743	Sterimol/L: 11.8318

Surface and Volume Properties
Accessible surface: 402.37	Positive charged surface: 225.136	Negative charged surface: 177.235	Volume: 201.875
Hydrophobic surface: 349.157	Hydrophilic surface: 53.213

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.