MMsINC Database Search


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MMsINC code: MMs02316264

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

n1c(nc2n(ncc2c1N)C)Cc1ccccc1

InChI:

InChI=1/C13H13N5/c1-18-13-10(8-15-18)12(14)16-11(17-13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4676 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -2.89586	SlogP: 1.89547	Reactive groups: 0

Topological Properties
Globularity: 0.116083	Sterimol/B1: 1.969	Sterimol/B2: 3.31568	Sterimol/B3: 3.93536
Sterimol/B4: 7.99617	Sterimol/L: 12.5173

Surface and Volume Properties
Accessible surface: 472.7	Positive charged surface: 344.274	Negative charged surface: 122.866	Volume: 231.875
Hydrophobic surface: 365.483	Hydrophilic surface: 107.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.