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PUBCHEM-ZINC05498618

 MMsINC code: MMs03287523
Type: Neutral
Formula: C9H14N6O
SMILES:   O=Nc1c(nc(nc1N)N1CCCCC1)N
InChI:   InChI=1/C9H14N6O/c10-7-6(14-16)8(11)13-9(12-7)15-4-2-1-3-5-15/h1-5H2,(H4,10,11,12,13)

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Potential Energy
Epot(MMFF94)=64.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.252 g/mol  logS: -2.09226  SlogP: 1.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050087  Sterimol/B1: 2.71246  Sterimol/B2: 3.47461  Sterimol/B3: 4.43625
  Sterimol/B4: 4.66109  Sterimol/L: 13.1648 
 
 Surface and Volume Properties
  Accessible surface: 416.983  Positive charged surface: 307.728  Negative charged surface: 109.255  Volume: 202.75
  Hydrophobic surface: 239.959  Hydrophilic surface: 177.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.