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PUBCHEM-ZINC05163020

 MMsINC code: MMs03218559
Type: Neutral
Formula: C5H9N7
SMILES:   n1cnc(N)c(N=C(N)N)c1N
InChI:   InChI=1/C5H9N7/c6-3-2(12-5(8)9)4(7)11-1-10-3/h1H,(H4,8,9,12)(H4,6,7,10,11)

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Potential Energy
Epot(MMFF94)=-8.88526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.176 g/mol  logS: -0.70208  SlogP: -1.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15456  Sterimol/B1: 3.04841  Sterimol/B2: 3.05923  Sterimol/B3: 4.55698
  Sterimol/B4: 4.55831  Sterimol/L: 10.6934 
 
 Surface and Volume Properties
  Accessible surface: 337.64  Positive charged surface: 264.256  Negative charged surface: 73.3836  Volume: 147.75
  Hydrophobic surface: 26.7051  Hydrophilic surface: 310.9349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03218560
PUBCHEM-ZINC05163020