MMsINC Database Search


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

MMsINC code: MMs00095588

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

o1c2cc(N)ccc2nc1-c1ccccc1

InChI:

InChI=1/C13H10N2O/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.626 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -4.42143	SlogP: 3.077	Reactive groups: 0

Topological Properties
Globularity: 1.3654e-07	Sterimol/B1: 2.09757	Sterimol/B2: 2.09836	Sterimol/B3: 3.60562
Sterimol/B4: 4.4167	Sterimol/L: 14.6655

Surface and Volume Properties
Accessible surface: 428.807	Positive charged surface: 248.542	Negative charged surface: 180.265	Volume: 204.25
Hydrophobic surface: 328.855	Hydrophilic surface: 99.952

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