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IFLAB-ZINC04243472

 MMsINC code: MMs02028509
Type: Neutral
Formula: C8H9N5
SMILES:   n1c2c(nc(C)c1C)ncnc2N
InChI:   InChI=1/C8H9N5/c1-4-5(2)13-8-6(12-4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -1.48292  SlogP: 0.61884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022391  Sterimol/B1: 2.39358  Sterimol/B2: 2.5121  Sterimol/B3: 2.51428
  Sterimol/B4: 5.56609  Sterimol/L: 10.3284 
 
 Surface and Volume Properties
  Accessible surface: 358.539  Positive charged surface: 256.642  Negative charged surface: 101.897  Volume: 165.125
  Hydrophobic surface: 181.844  Hydrophilic surface: 176.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.