MMsINC Database Search


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

MMsINC code: MMs01730999

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

OC(c1ccncc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H12N2O/c17-14(10-5-7-15-8-6-10)12-9-16-13-4-2-1-3-11(12)13/h1-9,14,16-17H/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1192 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -1.95556	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.140992	Sterimol/B1: 2.83566	Sterimol/B2: 3.5351	Sterimol/B3: 3.64408
Sterimol/B4: 6.2444	Sterimol/L: 11.9828

Surface and Volume Properties
Accessible surface: 424.653	Positive charged surface: 257.239	Negative charged surface: 162.695	Volume: 223
Hydrophobic surface: 324.928	Hydrophilic surface: 99.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.