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PUBCHEM-ZINC05114521

 MMsINC code: MMs03202657
Type: Neutral
Formula: C8H13N5O
SMILES:   O=C1N=C(NC=2NCC(NC1=2)(C)C)N
InChI:   InChI=1/C8H13N5O/c1-8(2)3-10-5-4(13-8)6(14)12-7(9)11-5/h13H,3H2,1-2H3,(H4,9,10,11,12,14)

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Potential Energy
Epot(MMFF94)=45.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.226 g/mol  logS: -1.37126  SlogP: -1.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11081  Sterimol/B1: 2.74522  Sterimol/B2: 4.03552  Sterimol/B3: 4.22895
  Sterimol/B4: 4.24092  Sterimol/L: 11.8848 
 
 Surface and Volume Properties
  Accessible surface: 383.666  Positive charged surface: 281.167  Negative charged surface: 102.499  Volume: 177.75
  Hydrophobic surface: 125.912  Hydrophilic surface: 257.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.