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ALFAAESAR-ZINC00021105

 MMsINC code: MMs00019227
Type: Neutral
Formula: C6H7N3O
SMILES:   O=C(N)c1ccc(nc1)N
InChI:   InChI=1/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)

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Potential Energy
Epot(MMFF94)=15.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.142 g/mol  logS: -0.411  SlogP: -0.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64687e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09851  Sterimol/B3: 2.50882
  Sterimol/B4: 4.68748  Sterimol/L: 10.5604 
 
 Surface and Volume Properties
  Accessible surface: 298.163  Positive charged surface: 198.543  Negative charged surface: 99.6207  Volume: 126.125
  Hydrophobic surface: 107.512  Hydrophilic surface: 190.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.