MMsINC Database Search


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

MMsINC code: MMs00114755

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1ncccc1)c1ccccc1C

InChI:

InChI=1/C13H12N2O/c1-10-6-2-3-7-11(10)13(16)15-12-8-4-5-9-14-12/h2-9H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5461 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.88191	SlogP: 2.64232	Reactive groups: 0

Topological Properties
Globularity: 0.00600999	Sterimol/B1: 2.04671	Sterimol/B2: 2.11657	Sterimol/B3: 2.49193
Sterimol/B4: 6.69196	Sterimol/L: 14.0255

Surface and Volume Properties
Accessible surface: 427.255	Positive charged surface: 265.487	Negative charged surface: 161.768	Volume: 212.25
Hydrophobic surface: 385.9	Hydrophilic surface: 41.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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.