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PUBCHEM-ZINC06008473

 MMsINC code: MMs03486855
Type: Neutral
Formula: C5H6N6O
SMILES:   O=C1N(NC(=C1)C)c1[nH]nnn1
InChI:   InChI=1/C5H6N6O/c1-3-2-4(12)11(8-3)5-6-9-10-7-5/h2,8H,1H3,(H,6,7,9,10)

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Potential Energy
Epot(MMFF94)=38.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.144 g/mol  logS: -0.45816  SlogP: -1.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141815  Sterimol/B1: 2.37461  Sterimol/B2: 2.37549  Sterimol/B3: 2.82976
  Sterimol/B4: 4.63095  Sterimol/L: 11.3028 
 
 Surface and Volume Properties
  Accessible surface: 324.394  Positive charged surface: 153.693  Negative charged surface: 136.536  Volume: 135.25
  Hydrophobic surface: 164.61  Hydrophilic surface: 159.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03486856
PUBCHEM-ZINC06008473