MMsINC Database Search


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

MMsINC code: MMs00480172

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1ccc(cc1)C(Nc1ccccc1)C#N

InChI:

InChI=1/C13H11N3/c14-10-13(11-6-8-15-9-7-11)16-12-4-2-1-3-5-12/h1-9,13,16H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8982 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.06847	SlogP: 2.85388	Reactive groups: 0

Topological Properties
Globularity: 0.0771594	Sterimol/B1: 2.62817	Sterimol/B2: 3.55992	Sterimol/B3: 4.01118
Sterimol/B4: 5.35186	Sterimol/L: 13.3094

Surface and Volume Properties
Accessible surface: 434.278	Positive charged surface: 250.99	Negative charged surface: 183.289	Volume: 212.625
Hydrophobic surface: 346.354	Hydrophilic surface: 87.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.