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IFLAB-ZINC05250449

 MMsINC code: MMs02082085
Type: Neutral
Formula: C11H15N7O
SMILES:   O=CN1CCN(CC1)c1ncnc2n(nnc12)CC
InChI:   InChI=1/C11H15N7O/c1-2-18-11-9(14-15-18)10(12-7-13-11)17-5-3-16(8-19)4-6-17/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.289 g/mol  logS: -1.39561  SlogP: -0.214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529052  Sterimol/B1: 2.2583  Sterimol/B2: 3.11198  Sterimol/B3: 3.98452
  Sterimol/B4: 5.77301  Sterimol/L: 15.0498 
 
 Surface and Volume Properties
  Accessible surface: 474.345  Positive charged surface: 366.538  Negative charged surface: 107.808  Volume: 238.875
  Hydrophobic surface: 277.999  Hydrophilic surface: 196.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.