MMsINC Database Search


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MMsINC code: MMs03168552

Type: Neutral
Formula: C₁₃H₁₇N₅

SMILES:

n1c(N)c(CCCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C13H17N5/c14-11-10(12(15)18-13(16)17-11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H6,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.1135 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -3.36771	SlogP: 1.39844	Reactive groups: 0

Topological Properties
Globularity: 0.110934	Sterimol/B1: 2.30379	Sterimol/B2: 4.5446	Sterimol/B3: 4.54953
Sterimol/B4: 4.80436	Sterimol/L: 14.8484

Surface and Volume Properties
Accessible surface: 487.289	Positive charged surface: 327.083	Negative charged surface: 160.206	Volume: 243.5
Hydrophobic surface: 257.214	Hydrophilic surface: 230.075

Pharmacophoric Properties
Hydrogen bond donors: 3	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.