MMsINC Database Search


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MMsINC code: MMs00091006

Type: Neutral
Formula: C₁₄H₂₀N₆

SMILES:

[nH]1nc(N=NN2CCCCCC2)c2c1nc(cc2C)C

InChI:

InChI=1/C14H20N6/c1-10-9-11(2)15-13-12(10)14(17-16-13)18-19-20-7-5-3-4-6-8-20/h9H,3-8H2,1-2H3,(H,15,16,17)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3077 kcal/mol

Physical Properties
Molecular Weight: 272.356 g/mol	logS: -3.54282	SlogP: 3.44944	Reactive groups: 0

Topological Properties
Globularity: 0.0351137	Sterimol/B1: 2.28612	Sterimol/B2: 2.65763	Sterimol/B3: 3.60846
Sterimol/B4: 6.80196	Sterimol/L: 16.1936

Surface and Volume Properties
Accessible surface: 517.46	Positive charged surface: 376.469	Negative charged surface: 135.453	Volume: 270.875
Hydrophobic surface: 436.693	Hydrophilic surface: 80.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.