MMsINC Database Search


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

MMsINC code: MMs03218347

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c(c3cc(N)ccc3c1)cccc2

InChI:

InChI=1/C13H10N2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.91 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.57218	SlogP: 2.9702	Reactive groups: 0

Topological Properties
Globularity: 1.12935e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 2.47752
Sterimol/B4: 6.55439	Sterimol/L: 12.2039

Surface and Volume Properties
Accessible surface: 387.751	Positive charged surface: 224.051	Negative charged surface: 147.093	Volume: 194.5
Hydrophobic surface: 307.064	Hydrophilic surface: 80.687

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.