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ENAMINE-ZINC03196497

 MMsINC code: MMs01303055
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=C1NC(=O)NN=C1n1nc(cc1C)C
InChI:   InChI=1/C8H9N5O2/c1-4-3-5(2)13(12-4)6-7(14)9-8(15)11-10-6/h3H,1-2H3,(H2,9,11,14,15)

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Potential Energy
Epot(MMFF94)=51.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.48565  SlogP: -0.49906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172464  Sterimol/B1: 2.51219  Sterimol/B2: 2.51403  Sterimol/B3: 2.91993
  Sterimol/B4: 6.01661  Sterimol/L: 12.7538 
 
 Surface and Volume Properties
  Accessible surface: 386.489  Positive charged surface: 234.312  Negative charged surface: 152.177  Volume: 177.625
  Hydrophobic surface: 196.821  Hydrophilic surface: 189.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.