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CHEMBLOCK-ZINC04342570

 MMsINC code: MMs00547471
Type: Neutral
Formula: C8H9N3O
SMILES:   O=C1CCCc2nc(ncc12)N
InChI:   InChI=1/C8H9N3O/c9-8-10-4-5-6(11-8)2-1-3-7(5)12/h4H,1-3H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.51111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.18 g/mol  logS: -1.33575  SlogP: 0.57777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532025  Sterimol/B1: 2.55987  Sterimol/B2: 2.91524  Sterimol/B3: 2.93253
  Sterimol/B4: 5.60152  Sterimol/L: 10.7715 
 
 Surface and Volume Properties
  Accessible surface: 332.564  Positive charged surface: 242.771  Negative charged surface: 89.7927  Volume: 152.125
  Hydrophobic surface: 188.173  Hydrophilic surface: 144.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.