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ACDBLOCKS-ZINC04234698

 MMsINC code: MMs00001994
Type: Neutral
Formula: C10H11N3O
SMILES:   O(C)c1cc(ccc1)-c1n[nH]c(N)c1
InChI:   InChI=1/C10H11N3O/c1-14-8-4-2-3-7(5-8)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)

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Potential Energy
Epot(MMFF94)=54.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -2.29862  SlogP: 1.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00589167  Sterimol/B1: 2.36337  Sterimol/B2: 2.38649  Sterimol/B3: 2.77064
  Sterimol/B4: 5.26316  Sterimol/L: 13.8687 
 
 Surface and Volume Properties
  Accessible surface: 398.638  Positive charged surface: 265.277  Negative charged surface: 133.361  Volume: 184.25
  Hydrophobic surface: 261.544  Hydrophilic surface: 137.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.