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PUBCHEM-ZINC05848859

 MMsINC code: MMs03415496
Type: Neutral
Formula: C13H18N6O2
SMILES:   O(CCOC)Cn1c2ncnc(N)c2c(C#N)c1N(C)C
InChI:   InChI=1/C13H18N6O2/c1-18(2)13-9(6-14)10-11(15)16-7-17-12(10)19(13)8-21-5-4-20-3/h7H,4-5,8H2,1-3H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.327 g/mol  logS: -2.32123  SlogP: 0.838084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149209  Sterimol/B1: 2.55539  Sterimol/B2: 2.96456  Sterimol/B3: 4.63627
  Sterimol/B4: 8.99164  Sterimol/L: 14.073 
 
 Surface and Volume Properties
  Accessible surface: 547.887  Positive charged surface: 454.732  Negative charged surface: 87.278  Volume: 275.875
  Hydrophobic surface: 356.011  Hydrophilic surface: 191.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.