MMsINC Database Search


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

MMsINC code: MMs00000033

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

[nH]1c2c(cc1-c1cccnc1)cccc2

InChI:

InChI=1/C13H10N2/c1-2-6-12-10(4-1)8-13(15-12)11-5-3-7-14-9-11/h1-9,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2827 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -2.81182	SlogP: 3.2299	Reactive groups: 0

Topological Properties
Globularity: 4.89211e-07	Sterimol/B1: 2.0984	Sterimol/B2: 2.10138	Sterimol/B3: 3.32231
Sterimol/B4: 4.58515	Sterimol/L: 13.7856

Surface and Volume Properties
Accessible surface: 404.655	Positive charged surface: 233.174	Negative charged surface: 165.638	Volume: 195.75
Hydrophobic surface: 366.373	Hydrophilic surface: 38.282

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.