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ASINEX-ZINC03663698

 MMsINC code: MMs00289637
Type: Neutral
Formula: C11H21N5O
SMILES:   O(CC)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C11H21N5O/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-57.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -3.53477  SlogP: 1.9109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770645  Sterimol/B1: 1.969  Sterimol/B2: 3.35782  Sterimol/B3: 3.40713
  Sterimol/B4: 9.19567  Sterimol/L: 14.0723 
 
 Surface and Volume Properties
  Accessible surface: 520.693  Positive charged surface: 388.823  Negative charged surface: 131.87  Volume: 249
  Hydrophobic surface: 315.858  Hydrophilic surface: 204.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.