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PUBCHEM-ZINC05247167

 MMsINC code: MMs03227450
Type: Neutral
Formula: C13H19N7O
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\Nc1nncn1N
InChI:   InChI=1/C13H19N7O/c1-3-19(4-2)11-6-5-10(12(21)7-11)8-15-17-13-18-16-9-20(13)14/h5-9,21H,3-4,14H2,1-2H3,(H,17,18)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.343 g/mol  logS: -2.40696  SlogP: 0.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027722  Sterimol/B1: 2.193  Sterimol/B2: 2.73293  Sterimol/B3: 4.13597
  Sterimol/B4: 6.41346  Sterimol/L: 16.7534 
 
 Surface and Volume Properties
  Accessible surface: 553.391  Positive charged surface: 396.674  Negative charged surface: 156.716  Volume: 279.5
  Hydrophobic surface: 296.279  Hydrophilic surface: 257.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.