MMsINC Database Search


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MMsINC code: MMs03204138

Type: Neutral
Formula: C₁₃H₁₅N₅

SMILES:

n1c2c(ncc1C)c(C)c(c1n(C)c(nc12)N)C

InChI:

InChI=1/C13H15N5/c1-6-5-15-9-7(2)8(3)12-11(10(9)16-6)17-13(14)18(12)4/h5H,1-4H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.656 kcal/mol

Physical Properties
Molecular Weight: 241.298 g/mol	logS: -1.95474	SlogP: 2.38316	Reactive groups: 0

Topological Properties
Globularity: 0.0217923	Sterimol/B1: 2.50727	Sterimol/B2: 2.51247	Sterimol/B3: 3.81791
Sterimol/B4: 6.90883	Sterimol/L: 12.8898

Surface and Volume Properties
Accessible surface: 453.262	Positive charged surface: 333.502	Negative charged surface: 119.76	Volume: 237.25
Hydrophobic surface: 323.288	Hydrophilic surface: 129.974

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.