MMsINC Database Search


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MMsINC code: MMs03216911

Type: Neutral
Formula: C₁₃H₁₅N₅

SMILES:

n1c2c(ncc1C)c1nc(n(c1c(C)c2C)C)N

InChI:

InChI=1/C13H15N5/c1-6-5-15-10-9(16-6)7(2)8(3)12-11(10)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)=90.6866 kcal/mol

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

Topological Properties
Globularity: 0.0198666	Sterimol/B1: 2.1043	Sterimol/B2: 2.51318	Sterimol/B3: 4.39444
Sterimol/B4: 5.41683	Sterimol/L: 13.2031

Surface and Volume Properties
Accessible surface: 457.048	Positive charged surface: 334.983	Negative charged surface: 122.065	Volume: 231.875
Hydrophobic surface: 321.792	Hydrophilic surface: 135.256

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.