MMsINC Database Search


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MMsINC code: MMs00626003

Type: Neutral
Formula: C₁₃H₂₀N₆

SMILES:

N1C(N=C(N=C1Nc1ccc(N(C)C)cc1)N)(C)C

InChI:

InChI=1/C13H20N6/c1-13(2)17-11(14)16-12(18-13)15-9-5-7-10(8-6-9)19(3)4/h5-8H,1-4H3,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.26928 kcal/mol

Physical Properties
Molecular Weight: 260.345 g/mol	logS: -2.73888	SlogP: 1.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0496748	Sterimol/B1: 2.42969	Sterimol/B2: 4.17047	Sterimol/B3: 4.25104
Sterimol/B4: 5.05239	Sterimol/L: 15.4959

Surface and Volume Properties
Accessible surface: 515.319	Positive charged surface: 402.22	Negative charged surface: 113.099	Volume: 262.125
Hydrophobic surface: 353.349	Hydrophilic surface: 161.97

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.