MMsINC Database Search


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MMsINC code: MMs00760214

Type: Neutral
Formula: C₁₂H₁₆N₆O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C12H16N6O2/c1-2-20-12(19)18-5-3-17(4-6-18)11-9-10(14-7-13-9)15-8-16-11/h7-8H,2-6H2,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9467 kcal/mol

Physical Properties
Molecular Weight: 276.3 g/mol	logS: -2.33006	SlogP: 0.6314	Reactive groups: 0

Topological Properties
Globularity: 0.0585975	Sterimol/B1: 2.57056	Sterimol/B2: 3.37583	Sterimol/B3: 4.33033
Sterimol/B4: 5.80093	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 503.106	Positive charged surface: 426.58	Negative charged surface: 76.5254	Volume: 251
Hydrophobic surface: 329.022	Hydrophilic surface: 174.084

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.