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PUBCHEM-ZINC05116812

 MMsINC code: MMs03204478
Type: Neutral
Formula: C8H8N6O
SMILES:   O(CCC#N)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C8H8N6O/c9-2-1-3-15-7-5-6(12-4-11-5)13-8(10)14-7/h4H,1,3H2,(H3,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=4.98147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.193 g/mol  logS: -2.41549  SlogP: 0.227584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170718  Sterimol/B1: 2.37291  Sterimol/B2: 2.37734  Sterimol/B3: 2.41181
  Sterimol/B4: 7.4168  Sterimol/L: 13.4096 
 
 Surface and Volume Properties
  Accessible surface: 407.612  Positive charged surface: 308.723  Negative charged surface: 98.8891  Volume: 181.25
  Hydrophobic surface: 156.448  Hydrophilic surface: 251.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.