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PUBCHEM-ZINC05114104

 MMsINC code: MMs03202187
Type: Neutral
Formula: C8H9N5O
SMILES:   O(CC=C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C8H9N5O/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h2,4H,1,3H2,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=8.67129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.194 g/mol  logS: -2.65243  SlogP: 0.4999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023493  Sterimol/B1: 2.14771  Sterimol/B2: 3.03424  Sterimol/B3: 4.39618
  Sterimol/B4: 5.56067  Sterimol/L: 12.6571 
 
 Surface and Volume Properties
  Accessible surface: 396.998  Positive charged surface: 290.001  Negative charged surface: 106.998  Volume: 172.5
  Hydrophobic surface: 163.13  Hydrophilic surface: 233.868
 
 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.