MMsINC Database Search


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MMsINC code: MMs03113613

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1ccc(Nc2ccccc2)c(C#N)c1NC

InChI:

InChI=1/C13H12N4/c1-15-13-11(9-14)12(7-8-16-13)17-10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1054 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.20571	SlogP: 2.73858	Reactive groups: 0

Topological Properties
Globularity: 0.0341615	Sterimol/B1: 2.56938	Sterimol/B2: 2.94613	Sterimol/B3: 3.88333
Sterimol/B4: 5.68238	Sterimol/L: 14.6387

Surface and Volume Properties
Accessible surface: 452.652	Positive charged surface: 306.512	Negative charged surface: 146.14	Volume: 222.75
Hydrophobic surface: 343.501	Hydrophilic surface: 109.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.