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IBS-ZINC00547713

 MMsINC code: MMs01753083
Type: Neutral
Formula: C12H14N6O
SMILES:   O1CCN(CC1)c1nc(nc(n1)N)-c1cccnc1
InChI:   InChI=1/C12H14N6O/c13-11-15-10(9-2-1-3-14-8-9)16-12(17-11)18-4-6-19-7-5-18/h1-3,8H,4-7H2,(H2,13,15,16,17)

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Potential Energy
Epot(MMFF94)=29.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.285 g/mol  logS: -3.02097  SlogP: 0.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302477  Sterimol/B1: 3.02834  Sterimol/B2: 3.12384  Sterimol/B3: 3.96342
  Sterimol/B4: 6.07523  Sterimol/L: 14.3798 
 
 Surface and Volume Properties
  Accessible surface: 475.103  Positive charged surface: 382.622  Negative charged surface: 86.9457  Volume: 238.25
  Hydrophobic surface: 323.06  Hydrophilic surface: 152.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.