MMsINC Database Search


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

MMsINC code: MMs02242924

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2nc(cnc2cc1-c1ccccc1)C

InChI:

InChI=1/C13H11N3/c1-9-8-14-12-7-11(16-13(12)15-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3186 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.54549	SlogP: 2.93332	Reactive groups: 0

Topological Properties
Globularity: 0.00445133	Sterimol/B1: 2.10289	Sterimol/B2: 2.5122	Sterimol/B3: 3.05547
Sterimol/B4: 4.60123	Sterimol/L: 14.8009

Surface and Volume Properties
Accessible surface: 426.575	Positive charged surface: 256.595	Negative charged surface: 169.98	Volume: 208.625
Hydrophobic surface: 366.013	Hydrophilic surface: 60.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.