MMsINC Database Search


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MMsINC code: MMs00090707

Type: Neutral
Formula: C₁₄H₁₃N₃

SMILES:

n1c(Nc2ccccc2)c(C#N)c(cc1C)C

InChI:

InChI=1/C14H13N3/c1-10-8-11(2)16-14(13(10)9-15)17-12-6-4-3-5-7-12/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7781 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.19656	SlogP: 3.31372	Reactive groups: 0

Topological Properties
Globularity: 0.0392526	Sterimol/B1: 2.714	Sterimol/B2: 3.07511	Sterimol/B3: 4.73594
Sterimol/B4: 5.94383	Sterimol/L: 13.3438

Surface and Volume Properties
Accessible surface: 459.617	Positive charged surface: 260.24	Negative charged surface: 199.378	Volume: 229.125
Hydrophobic surface: 375.523	Hydrophilic surface: 84.094

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.