MMsINC Database Search


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MMsINC code: MMs02900715

Type: Neutral
Formula: C₁₃H₁₅N₅

SMILES:

n1c2cc(c3n(C)c(nc3c2nc(C)c1C)N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7048 kcal/mol

Physical Properties
Molecular Weight: 241.298 g/mol	logS: -2.10766	SlogP: 2.38316	Reactive groups: 0

Topological Properties
Globularity: 0.0169053	Sterimol/B1: 2.10528	Sterimol/B2: 2.42482	Sterimol/B3: 2.51238
Sterimol/B4: 7.65773	Sterimol/L: 13.1998

Surface and Volume Properties
Accessible surface: 461.153	Positive charged surface: 321.023	Negative charged surface: 140.131	Volume: 233.625
Hydrophobic surface: 324.494	Hydrophilic surface: 136.659

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.