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ASINEX-ZINC00816583

 MMsINC code: MMs00179075
Type: Neutral
Formula: C11H14N4O
SMILES:   o1nc2c(n1)c(N)ccc2N1CCCCC1
InChI:   InChI=1/C11H14N4O/c12-8-4-5-9(11-10(8)13-16-14-11)15-6-2-1-3-7-15/h4-5H,1-3,6-7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.26 g/mol  logS: -2.24197  SlogP: 1.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11993  Sterimol/B1: 2.51577  Sterimol/B2: 3.58142  Sterimol/B3: 3.65447
  Sterimol/B4: 6.14334  Sterimol/L: 12.8466 
 
 Surface and Volume Properties
  Accessible surface: 411.339  Positive charged surface: 297.11  Negative charged surface: 114.228  Volume: 205.625
  Hydrophobic surface: 251.601  Hydrophilic surface: 159.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.