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CHEMDIV-ZINC03913647

 MMsINC code: MMs00921518
Type: Neutral
Formula: C11H11N3O2
SMILES:   O(C(=O)c1cn(nc1N)-c1ccccc1)C
InChI:   InChI=1/C11H11N3O2/c1-16-11(15)9-7-14(13-10(9)12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13)

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Potential Energy
Epot(MMFF94)=28.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.95266  SlogP: 1.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523007  Sterimol/B1: 2.37337  Sterimol/B2: 2.37662  Sterimol/B3: 2.57187
  Sterimol/B4: 6.82951  Sterimol/L: 13.7426 
 
 Surface and Volume Properties
  Accessible surface: 437.002  Positive charged surface: 270.408  Negative charged surface: 166.595  Volume: 206.125
  Hydrophobic surface: 298.572  Hydrophilic surface: 138.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.