MMsINC Database Search


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

MMsINC code: MMs03453696

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n1c2c(cccc2)c(N)cc1-c1ncccc1

InChI:

InChI=1/C14H11N3/c15-11-9-14(13-7-3-4-8-16-13)17-12-6-2-1-5-10(11)12/h1-9H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7672 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -2.80014	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 1.59072e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09809	Sterimol/B3: 3.79013
Sterimol/B4: 5.63072	Sterimol/L: 14.1737

Surface and Volume Properties
Accessible surface: 434.418	Positive charged surface: 261.718	Negative charged surface: 167.165	Volume: 219.625
Hydrophobic surface: 349.725	Hydrophilic surface: 84.693

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.