MMsINC Database Search


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MMsINC code: MMs03297496

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1ccc(-c2ccccc2)c(C#N)c1NC

InChI:

InChI=1/C13H11N3/c1-15-13-12(9-14)11(7-8-16-13)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)=48.9819 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.01177	SlogP: 2.66198	Reactive groups: 0

Topological Properties
Globularity: 0.049463	Sterimol/B1: 2.64772	Sterimol/B2: 3.03248	Sterimol/B3: 4.24412
Sterimol/B4: 5.16472	Sterimol/L: 13.5297

Surface and Volume Properties
Accessible surface: 428.569	Positive charged surface: 286.276	Negative charged surface: 138.173	Volume: 213
Hydrophobic surface: 343.341	Hydrophilic surface: 85.228

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

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Ions/Tautomers related molecules: no related molecules available.