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NCID-ZINC04430591

 MMsINC code: MMs02388286
Type: Neutral
Formula: C5H4N7O+
SMILES:   O=C1NC(=Nc2[nH]c([N+]#N)nc12)N
InChI:   InChI=1/C5H3N7O/c6-4-9-2-1(3(13)11-4)8-5(10-2)12-7/h7H,(H2,6,11,13)/p+1

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Potential Energy
Epot(MMFF94)=16.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.135 g/mol  logS: -1.84942  SlogP: -0.41612  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60017e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09818  Sterimol/B3: 3.76602
  Sterimol/B4: 4.14209  Sterimol/L: 12.1079 
 
 Surface and Volume Properties
  Accessible surface: 331.119  Positive charged surface: 174.206  Negative charged surface: 156.912  Volume: 135.5
  Hydrophobic surface: 26.8229  Hydrophilic surface: 304.2961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.