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KEYORGANICS-ZINC04084909

 MMsINC code: MMs02121400
Type: Neutral
Formula: C12H13N3O2
SMILES:   Oc1n(nc(-c2ccccc2)c1\C=N\OC)C
InChI:   InChI=1/C12H13N3O2/c1-15-12(16)10(8-13-17-2)11(14-15)9-6-4-3-5-7-9/h3-8,16H,1-2H3/b13-8+

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Potential Energy
Epot(MMFF94)=68.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.29308  SlogP: 2.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424859  Sterimol/B1: 2.14191  Sterimol/B2: 2.5331  Sterimol/B3: 3.01009
  Sterimol/B4: 9.32249  Sterimol/L: 12.7971 
 
 Surface and Volume Properties
  Accessible surface: 468.016  Positive charged surface: 329.026  Negative charged surface: 138.99  Volume: 225.5
  Hydrophobic surface: 377.955  Hydrophilic surface: 90.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.