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ENAMINE-ZINC03165698

 MMsINC code: MMs01292485
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=C(N)c1cc(cc(N)c1)C(=O)N
InChI:   InChI=1/C8H9N3O2/c9-6-2-4(7(10)12)1-5(3-6)8(11)13/h1-3H,9H2,(H2,10,12)(H2,11,13)

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Potential Energy
Epot(MMFF94)=31.6812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.61  SlogP: -0.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73712e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09781  Sterimol/B3: 3.00051
  Sterimol/B4: 6.1292  Sterimol/L: 11.6033 
 
 Surface and Volume Properties
  Accessible surface: 350.573  Positive charged surface: 212.581  Negative charged surface: 137.992  Volume: 159.5
  Hydrophobic surface: 87.4972  Hydrophilic surface: 263.0758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.