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PUBCHEM-ZINC05501936

 MMsINC code: MMs03289195
Type: Neutral
Formula: C8H11N5
SMILES:   [nH]1ncc2c1nc(nc2NCC)C
InChI:   InChI=1/C8H11N5/c1-3-9-7-6-4-10-13-8(6)12-5(2)11-7/h4H,3H2,1-2H3,(H2,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.76218  SlogP: 1.09312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313203  Sterimol/B1: 2.37554  Sterimol/B2: 2.51186  Sterimol/B3: 4.7906
  Sterimol/B4: 5.14227  Sterimol/L: 11.2198 
 
 Surface and Volume Properties
  Accessible surface: 386.858  Positive charged surface: 289.453  Negative charged surface: 91.4294  Volume: 170
  Hydrophobic surface: 250.102  Hydrophilic surface: 136.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.